1-(6-hydroxypyridine-3-carbonyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 336546
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: N1(C(=O)c2cnc(cc2)O)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)O
• InChI: InChI=1S/C25H25N3O4/c1-32-22-6-2-4-18(14-22)17-7-10-21(11-8-17)27-24(30)20-5-3-13-28(16-20)25(31)19-9-12-23(29)26-15-19/h2,4,6-12,14-15,20H,3,5,13,16H2,1H3,(H,26,29)(H,27,30)
• InChIKey: BBAJTTIPGWOYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxypyridine-3-carbonyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(6-hydroxypyridine-3-carbonyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(6-hydroxy-3-pyridinyl)carbonyl]-N-(3'-methoxy-4-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.275814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4973156
• LogD (pH = 7.4): 3.4967616
• Log P: 3.497332
• 摩尔折射率: 123.1719 cm^3
• 极化性: 47.440723 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: 3.74
• LOG S: -5.95
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4