N-(3,5-dimethoxyphenyl)-3-[1-(2-hydroxy-6-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 698604
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(cc(c3)OC)OC)CCC2)c(nc(cc1)C)O
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)c2ccc(nc2O)C)cc(c1)OC
• InChI: InChI=1S/C23H29N3O5/c1-15-6-8-20(22(28)24-15)23(29)26-10-4-5-16(14-26)7-9-21(27)25-17-11-18(30-2)13-19(12-17)31-3/h6,8,11-13,16H,4-5,7,9-10,14H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: WSTYPGLSOJINLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-3-[1-(2-hydroxy-6-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-3-[1-(2-hydroxy-6-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,5-dimethoxyphenyl)-3-{1-[(2-hydroxy-6-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 10.18193
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0289
• LogD (pH = 7.4): 3.0283134
• Log P: 3.029022
• 摩尔折射率: 118.3435 cm^3
• 极化性: 44.50529 Å^3
• 极化表面积: 100.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.65
• LOG S: -5.97
• 极化表面积: 100.99 Å^2
• 可自由旋转的化学键: 5