ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6032552

Chemical ID:

6032552

Name [?]:

N-butyl-1-[(2,5-dimethyl-3-furyl)carbonyl]piperidine-3-carboxamide

SMILES [?]:

CCCCNC(=O)C1CCCN(C1)C(=O)c2cc(oc2C)C

InChi [?]:

InChI=1/C17H26N2O3/c1-4-5-8-18-16(20)14-7-6-9-19(11-14)17(21)15-10-12(2)22-13(15)3/h10,14H,4-9,11H2,1-3H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,22,21,2,3,10,9,4,11,17,13,18,20,8,16,6,14,5,12,7,15,19/rA:22cCCCCNCOCCCCNCCOCCCOCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s8s12;s12;d14;s14;s16;d17;s18;d16s19;s20;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₆N₂O₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	10.1327
Area:	538.982
Solvation:	-3.34184
Coulombic:	-43.9151

Bond Count [?]

All:	23
Single:	19
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	306.4
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.7
LogP (Chemaxon):	1.19

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