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Chemical ID: 5001816

Chemical ID:

5001816

Name [?]:

1-[(4-chlorophenyl)-(4-isopropylphenyl)-methyl]piperazine

SMILES [?]:

CC(C)c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCNCC3

InChi [?]:

InChI=1/C20H25ClN2/c1-15(2)16-3-5-17(6-4-16)20(23-13-11-22-12-14-23)18-7-9-19(21)10-8-18/h3-10,15,20,22H,11-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,5,9,6,8,12,16,13,15,20,22,19,23,2,4,7,11,14,10,17,21,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:23cCCCCCCCCCCCCCCCCClNCCNCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s13;d14;d11s15;s14;s10;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₅ClN₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	12.0238
Area:	542.457
Solvation:	-1.53767
Coulombic:	-17.9744

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	328.879
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.78
LogP (Chemaxon):	4.93

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value