ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5553820

Chemical ID:

5553820

Name [?]:

1-[(4-methoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine

SMILES [?]:

COc1ccc(cc1)CN2CCN(CC2)CCCc3ccccc3

InChi [?]:

InChI=1/C21H28N2O/c1-24-21-11-9-20(10-12-21)18-23-16-14-22(15-17-23)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,22,21,23,17,20,24,18,5,7,4,8,16,12,14,11,15,9,19,6,3,13,10,2/E:(3,4)(6,7)(9,10)(11,12)(14,15)(16,17)/rA:24nCOCCCCCCCNCCNCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s10s14;s13;s16;s17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₈N₂O
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9755
Area:	572.69
Solvation:	-3.34173
Coulombic:	-19.6933

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	324.46
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.56
LogP (Chemaxon):	3.91

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value