3-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase ID: 637400
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: C(=O)(N1CC(C(=O)N2CCC(CC2)(c2cnccc2)O)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C19H28N4O3/c1-21(2)18(25)23-10-4-5-15(14-23)17(24)22-11-7-19(26,8-12-22)16-6-3-9-20-13-16/h3,6,9,13,15,26H,4-5,7-8,10-12,14H2,1-2H3
• InChIKey: RYVGTJBZNPJHBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC Traditional name: 3-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• Synonyms: 3-{[4-hydroxy-4-(3-pyridinyl)-1-piperidinyl]carbonyl}-N,N-dimethyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7855625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.90555406
• LogD (pH = 7.4): -0.85181457
• Log P: -0.85107297
• Molar Refractivity: 98.6425 cm^3
• Polarizability: 37.94881 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.01
• LOG S: -3.15
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 2