2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 504029
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(C(=O)N)cccn1)N1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)c1ncccc1C(=O)N
• InChI: InChI=1S/C20H25N3O2/c1-25-17-7-2-5-15(13-17)9-10-16-6-4-12-23(14-16)20-18(19(21)24)8-3-11-22-20/h2-3,5,7-8,11,13,16H,4,6,9-10,12,14H2,1H3,(H2,21,24)
• InChIKey: CQUWXDBEYNFQFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-{3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.747878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.240171
• LogD (pH = 7.4): 3.387059
• Log P: 3.389324
• 摩尔折射率: 100.0954 cm^3
• 极化性: 37.599785 Å^3
• 极化表面积: 68.45 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: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.98
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5