N-ethyl-4-{3-[(pyridin-3-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide

• ChemBase ID: 783741
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H31N5O2/c1-2-22-20(27)24-11-7-18(8-12-24)25-10-4-6-17(15-25)19(26)23-14-16-5-3-9-21-13-16/h3,5,9,13,17-18H,2,4,6-8,10-12,14-15H2,1H3,(H,22,27)(H,23,26)
• InChIKey: XKOHWNAWNAKYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-{3-[(pyridin-3-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• IUPAC Traditional name: N-ethyl-4-{3-[(pyridin-3-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• Synonyms: N~1~'-ethyl-N~3~-(3-pyridinylmethyl)-1,4'-bipiperidine-1',3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0725155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6001732
• LogD (pH = 7.4): -2.2306242
• Log P: -0.15663934
• Molar Refractivity: 105.4349 cm^3
• Polarizability: 40.67784 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -3.1
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4