N-benzyl-1-cyclopropyl-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 825068
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1
• InChI: InChI=1S/C23H27N3O3/c1-16-6-5-11-25(13-16)23(29)20-15-26(18-9-10-18)14-19(21(20)27)22(28)24-12-17-7-3-2-4-8-17/h2-4,7-8,14-16,18H,5-6,9-13H2,1H3,(H,24,28)
• InChIKey: JOQSHJXDHNVNGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-cyclopropyl-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-cyclopropyl-5-(3-methylpiperidine-1-carbonyl)-4-oxopyridine-3-carboxamide
• 别名: N-benzyl-1-cyclopropyl-5-[(3-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.193767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2938044
• LogD (pH = 7.4): 2.2938054
• Log P: 2.2938054
• 摩尔折射率: 111.8316 cm^3
• 极化性: 42.592117 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -5.93
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5