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Chemical ID: 7454376

Chemical ID:

7454376

Name [?]:

1-[(2-ethoxyphenyl)methyl]-4-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)-piperidine

SMILES [?]:

CCOc1ccccc1CN2CCC(CC2)[NH+]3CCC(CC3)C

InChi [?]:

InChI=1/C20H32N2O/c1-3-23-20-7-5-4-6-18(20)16-21-12-10-19(11-13-21)22-14-8-17(2)9-15-22/h4-7,17,19H,3,8-16H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,23,2,7,6,8,5,19,21,13,15,12,16,18,22,10,20,9,14,4,11,17,3/E:(8,9)(10,11)(12,13)(14,15)/rA:23nCCOCCCCCCCNCCCCCN+CCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s14;s11s15;s14;s17;s18;s19;s20;s17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₃₃N₂O+
All Atoms:	56
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	-16.2901
Area:	540.189
Solvation:	-29.7949
Coulombic:	13.4904

Bond Count [?]

All:	25
Single:	22
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	317.489
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.88
LogP (Chemaxon):	3.05

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