2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}-N-methylpyridine-3-carboxamide

• ChemBase ID: 674021
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(c(C(=O)NC)cccn1)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C21H31N5O2/c1-22-21(28)18-5-2-10-23-19(18)25-12-8-17(9-13-25)26-11-3-4-15(14-26)20(27)24-16-6-7-16/h2,5,10,15-17H,3-4,6-9,11-14H2,1H3,(H,22,28)(H,24,27)
• InChIKey: MSMFJJDGRBLMRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}-N-methylpyridine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-{3-[(methylamino)carbonyl]pyridin-2-yl}-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.093741
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7856164
• LogD (pH = 7.4): -1.3482975
• Log P: 0.67051333
• Molar Refractivity: 110.2274 cm^3
• Polarizability: 41.587086 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.16
• LOG S: -3.46
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5