3-methoxy-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpropanamide

• ChemBase编号: 455777
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)CCOC
• Canonical SMILES: COCCC(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C20H32N2O3/c1-21(20(23)11-14-24-2)15-17-7-6-12-22(16-17)13-10-18-8-4-5-9-19(18)25-3/h4-5,8-9,17H,6-7,10-16H2,1-3H3
• InChIKey: TXEGGZADSPGGKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpropanamide
• IUPAC传统名: 3-methoxy-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpropanamide
• 别名: 3-methoxy-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3065957
• LogD (pH = 7.4): 0.31272596
• Log P: 1.8643817
• 摩尔折射率: 101.4132 cm^3
• 极化性: 39.40694 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.14
• LOG S: -1.89
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7