1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 679654
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ncccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1ccccn1
• InChI: InChI=1S/C22H32N4O2/c27-21(24-12-8-19-5-1-2-11-23-19)18-4-3-13-26(16-18)20-9-14-25(15-10-20)22(28)17-6-7-17/h1-2,5,11,17-18,20H,3-4,6-10,12-16H2,(H,24,27)
• InChIKey: DVSNCQXSWRRXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.529551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7382803
• LogD (pH = 7.4): -1.4217558
• Log P: 0.69470304
• Molar Refractivity: 108.6893 cm^3
• Polarizability: 42.49332 Å^3
• Polar Surface Area: 65.54 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -1.25
• Polar Surface Area: 65.54 Å^2