N-cyclopropyl-1-{1-[2-(pyridin-2-yl)ethyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 578390
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ncccc2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccn1)NC1CC1
• InChI: InChI=1S/C21H32N4O/c26-21(23-19-6-7-19)17-4-3-12-25(16-17)20-9-14-24(15-10-20)13-8-18-5-1-2-11-22-18/h1-2,5,11,17,19-20H,3-4,6-10,12-16H2,(H,23,26)
• InChIKey: UEZAXVZHLSLWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[2-(pyridin-2-yl)ethyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[2-(pyridin-2-yl)ethyl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-(2-pyridin-2-ylethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.870696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8065903
• LogD (pH = 7.4): -1.598337
• Log P: 1.153577
• Molar Refractivity: 104.2301 cm^3
• Polarizability: 40.8965 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -1.36
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6