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

• ChemBase编号: 516880
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(c(cc(cc1)OC)OC)CNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C
• InChI: InChI=1S/C18H28N2O3/c1-20-10-4-5-14(13-20)6-9-18(21)19-12-15-7-8-16(22-2)11-17(15)23-3/h7-8,11,14H,4-6,9-10,12-13H2,1-3H3,(H,19,21)
• InChIKey: HSPRTTZJWBDPKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.55122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4434124
• LogD (pH = 7.4): 0.10565124
• Log P: 1.800268
• 摩尔折射率: 91.727 cm^3
• 极化性: 35.780518 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.27
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5