N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpropanamide

• ChemBase编号: 541701
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)CC
• Canonical SMILES: CCC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H30N2O2/c1-4-19(22)20(2)14-17-6-5-12-21(15-17)13-11-16-7-9-18(23-3)10-8-16/h7-10,17H,4-6,11-15H2,1-3H3
• InChIKey: JLVCBZAOZZHNMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpropanamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpropanamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.76207393
• LogD (pH = 7.4): 0.7620195
• Log P: 2.5020263
• 摩尔折射率: 94.8873 cm^3
• 极化性: 36.876957 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.18
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5