ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7087148

Chemical ID:

7087148

Name [?]:

benzyl 3-(aminomethyl)piperidine-1-carboxylate

SMILES [?]:

c1ccc(cc1)COC(=O)N2CCCC(C2)CN

InChi [?]:

InChI=1/C14H20N2O2/c15-9-13-7-4-8-16(10-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,15H2

InChi Info:

AuxInfo=1/0/N:1,2,6,13,3,5,14,12,17,16,7,4,15,9,18,11,10,8/E:(2,3)(5,6)/rA:18cCCCCCCCOCONCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₀N₂O₂
All Atoms:	38
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	9.33498
Area:	455.956
Solvation:	-2.06392
Coulombic:	-43.3858

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	248.321
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.7
LogP (Chemaxon):	1.54

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