N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 438343
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)C(=O)c1cccnc1OC
• InChI: InChI=1S/C24H31N3O5/c1-30-19-10-9-18(21(14-19)31-2)15-26-22(28)11-8-17-6-5-13-27(16-17)24(29)20-7-4-12-25-23(20)32-3/h4,7,9-10,12,14,17H,5-6,8,11,13,15-16H2,1-3H3,(H,26,28)
• InChIKey: CYDKYDFRMZHYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[(2-methoxy-3-pyridinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.916787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1003866
• LogD (pH = 7.4): 2.1004498
• Log P: 2.1004508
• 摩尔折射率: 121.2885 cm^3
• 极化性: 46.493904 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.89
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 6