ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7347383

Chemical ID:

7347383

Name [?]:

[1,1-diethyl-4-[2-(3-pyridyl)-1-piperidyl]-but-2-ynyl] acetate

SMILES [?]:

CCC(CC)(C#CCN1CCCCC1c2cccnc2)OC(=O)C

InChi [?]:

InChI=1/C20H28N2O2/c1-4-20(5-2,24-17(3)23)12-9-15-22-14-7-6-11-19(22)18-10-8-13-21-16-18/h8,10,13,16,19H,4-7,11,14-15H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,5,24,2,4,12,11,17,7,16,13,6,18,10,8,20,22,15,14,3,19,9,23,21/E:(1,2)(4,5)/rA:24cCCCCCCCCNCCCCCCCCCNCOCOC/rB:s1;s2;s3;s4;s3;t6;s7;s8;s9;s10;s11;s12;s9s13;s14;s15;d16;s17;d18;d15s19;s3;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₈N₂O₂
All Atoms:	52
Heavy Atoms:	24
Chiral Atoms:	2

ZAP Information [?]

Total:	10.9401
Area:	556.987
Solvation:	-2.98459
Coulombic:	-29.7907

Bond Count [?]

All:	25
Single:	20
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	328.449
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.2
LogP (Chemaxon):	2.83

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