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

• ChemBase ID: 380882
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C22H32N4O2/c27-21(24-19-7-8-19)9-6-17-10-14-25(15-11-17)22(28)18-4-3-13-26(16-18)20-5-1-2-12-23-20/h1-2,5,12,17-19H,3-4,6-11,13-16H2,(H,24,27)
• InChIKey: HKQVFOZZKPXNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}propanamide
• Synonyms: N-cyclopropyl-3-(1-{[1-(2-pyridinyl)-3-piperidinyl]carbonyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0363597
• LogD (pH = 7.4): 1.8723977
• Log P: 1.9160812
• Molar Refractivity: 109.9748 cm^3
• Polarizability: 42.11068 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.4
• LOG S: -4.93
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6