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

• ChemBase编号: 342518
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(Cc2cnccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C23H31N3O3/c1-28-21-9-8-20(22(13-21)29-2)15-25-23(27)10-7-18-6-4-12-26(16-18)17-19-5-3-11-24-14-19/h3,5,8-9,11,13-14,18H,4,6-7,10,12,15-17H2,1-2H3,(H,25,27)
• InChIKey: BZVRUCFAYXHIIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57004017
• LogD (pH = 7.4): 1.1811876
• Log P: 2.3070688
• 摩尔折射率: 114.1827 cm^3
• 极化性: 44.473763 Å^3
• 极化表面积: 63.69 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: 2.46
• LOG S: -3.17
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7