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

• ChemBase ID: 353176
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cnccc1C)NC1CC1
• InChI: InChI=1S/C21H30N4O2/c1-15-6-9-22-13-19(15)21(27)24-11-7-18(8-12-24)25-10-2-3-16(14-25)20(26)23-17-4-5-17/h6,9,13,16-18H,2-5,7-8,10-12,14H2,1H3,(H,23,26)
• InChIKey: BNQIOBBWXHLNRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.583775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6959934
• LogD (pH = 7.4): -1.2993039
• Log P: 0.7051094
• Molar Refractivity: 105.4232 cm^3
• Polarizability: 40.36305 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: -0.04
• LOG S: -3.18
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4