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

• ChemBase编号: 637400
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-{[4-hydroxy-4-(3-pyridinyl)-1-piperidinyl]carbonyl}-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.7855625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90555406
• LogD (pH = 7.4): -0.85181457
• Log P: -0.85107297
• 摩尔折射率: 98.6425 cm^3
• 极化性: 37.94881 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.15
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 2