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

• ChemBase编号: 552590
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(c(cc(cc1)OC)OC)CNC(=O)CCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C19H30N2O3/c1-4-21-11-5-6-15(14-21)7-10-19(22)20-13-16-8-9-17(23-2)12-18(16)24-3/h8-9,12,15H,4-7,10-11,13-14H2,1-3H3,(H,20,22)
• InChIKey: UVQKLPWJZIBVDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.597366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1870018
• LogD (pH = 7.4): 0.2035152
• Log P: 2.157076
• 摩尔折射率: 96.4756 cm^3
• 极化性: 37.62197 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.61
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5