N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 546919
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(C(=O)Cc2cnccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C24H31N3O4/c1-30-21-9-8-20(22(14-21)31-2)16-26-23(28)10-7-18-6-4-12-27(17-18)24(29)13-19-5-3-11-25-15-19/h3,5,8-9,11,14-15,18H,4,6-7,10,12-13,16-17H2,1-2H3,(H,26,28)
• InChIKey: ULLIKXGILVOMHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.227407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5627956
• LogD (pH = 7.4): 1.6426829
• Log P: 1.6438297
• 摩尔折射率: 118.5632 cm^3
• 极化性: 46.00456 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.98
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7