3-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase编号: 516842
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: c1(CN2CCC(CCC(=O)NCCN(C)C)CC2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCC(CC1)CCC(=O)NCCN(C)C)OC
• InChI: InChI=1S/C21H35N3O3/c1-23(2)15-12-22-21(25)9-8-17-10-13-24(14-11-17)16-18-19(26-3)6-5-7-20(18)27-4/h5-7,17H,8-16H2,1-4H3,(H,22,25)
• InChIKey: IUGHPLQQCKZLNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]propanamide
• 别名: 3-[1-(2,6-dimethoxybenzyl)-4-piperidinyl]-N-[2-(dimethylamino)ethyl]propanamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.3196476
• Log P: 1.7409588
• 摩尔折射率: 109.8231 cm^3
• 极化性: 42.833088 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 15.847947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8411164

Provided by Chembridge

• Log P: 2.57
• LOG S: -1.73
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1