2-hydroxy-N,6-dimethyl-N-[1-(3-phenylpropyl)piperidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 521814
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)c(nc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(n1)O)C(=O)N(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C22H29N3O2/c1-17-12-13-20(21(26)23-17)22(27)24(2)19-11-7-15-25(16-19)14-6-10-18-8-4-3-5-9-18/h3-5,8-9,12-13,19H,6-7,10-11,14-16H2,1-2H3,(H,23,26)
• InChIKey: FPKCHBCZIXNQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N,6-dimethyl-N-[1-(3-phenylpropyl)piperidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N,6-dimethyl-N-[1-(3-phenylpropyl)piperidin-3-yl]pyridine-3-carboxamide
• 别名: 2-hydroxy-N,6-dimethyl-N-[1-(3-phenylpropyl)-3-piperidinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 10.191817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1380401
• LogD (pH = 7.4): 2.8756967
• Log P: 3.905376
• 摩尔折射率: 108.8577 cm^3
• 极化性: 41.52984 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.63
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6