Chemical ID: 4558812

c1ccc(cc1)CP(=O)(N2CCCCC2c3cccnc3)O
Chemical ID:
4558812
Name [?]:
benzyl-[2-(3-pyridyl)-1-piperidyl]-phosphinic acid
SMILES [?]:
c1ccc(cc1)CP(=O)(N2CCCCC2c3cccnc3)O
InChi [?]:
InChI=1/C17H21N2O2P/c20-22(21,14-15-7-2-1-3-8-15)19-12-5-4-10-17(19)16-9-6-11-18-13-16/h1-3,6-9,11,13,17H,4-5,10,12,14H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,12,18,3,5,17,14,19,11,21,7,4,16,15,20,10,9,22,8/E:(2,3)(7,8)(20,21)/rA:22cCCCCCCCPONCCCCCCCCCNCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;s13;s10s14;s15;s16;d17;s18;d19;d16s20;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H21N2O2P
All Atoms:22
Heavy Atoms:22
Chiral Atoms:3
ZAP Information [?]
Total:6.99938
Area:465.745
Solvation:-4.64425
Coulombic:-34.5233
Bond Count [?]
All:24
Single:17
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:316.335
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.18
LogP (Chemaxon):1.62

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Descriptor Annotations

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