N-cyclopropyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 547015
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1cnccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccnc1)NC1CC1
• InChI: InChI=1S/C20H28N4O2/c25-19(22-17-5-6-17)16-4-2-10-24(14-16)18-7-11-23(12-8-18)20(26)15-3-1-9-21-13-15/h1,3,9,13,16-18H,2,4-8,10-12,14H2,(H,22,25)
• InChIKey: BKXWLMHUFXNADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-(pyridin-3-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1697323
• LogD (pH = 7.4): -1.8042358
• Log P: 0.19168803
• Molar Refractivity: 100.382 cm^3
• Polarizability: 38.600647 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.5
• LOG S: -2.68
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4