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

• ChemBase编号: 457479
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1(CC2CCCC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)CC1CCCC1
• InChI: InChI=1S/C23H36N2O3/c1-27-21-11-10-20(22(14-21)28-2)15-24-23(26)12-9-19-8-5-13-25(17-19)16-18-6-3-4-7-18/h10-11,14,18-19H,3-9,12-13,15-17H2,1-2H3,(H,24,26)
• InChIKey: DHRRLCSSRIVDNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.502668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.006867411
• LogD (pH = 7.4): 0.71767974
• Log P: 3.4699826
• 摩尔折射率: 112.871 cm^3
• 极化性: 44.261185 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.0
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7