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

• ChemBase编号: 358150
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: C1(CC1)(CCC(=O)N(CC1CCN(CCc2c(OC)cccc2)CC1)C)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)CCC1(C)CC1)C
• InChI: InChI=1S/C23H36N2O2/c1-23(13-14-23)12-8-22(26)24(2)18-19-9-15-25(16-10-19)17-11-20-6-4-5-7-21(20)27-3/h4-7,19H,8-18H2,1-3H3
• InChIKey: SDSJBVCSOATTJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36115876
• LogD (pH = 7.4): 2.0222197
• Log P: 3.4729471
• 摩尔折射率: 111.4096 cm^3
• 极化性: 43.521595 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.87
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8