N-propyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide

• ChemBase ID: 856018
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)NCCC
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H33N5O2/c1-2-10-23-21(28)25-13-8-19(9-14-25)26-12-5-6-17(16-26)20(27)24-15-18-7-3-4-11-22-18/h3-4,7,11,17,19H,2,5-6,8-10,12-16H2,1H3,(H,23,28)(H,24,27)
• InChIKey: DTTDFQUVQSKUSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• IUPAC Traditional name: N-propyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• Synonyms: N~1~'-propyl-N~3~-(2-pyridinylmethyl)-1,4'-bipiperidine-1',3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1701565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9384017
• LogD (pH = 7.4): -1.6040275
• Log P: 0.44735494
• Molar Refractivity: 109.4367 cm^3
• Polarizability: 42.517963 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -3.75
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4