N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(5-oxopyrrolidin-2-yl)acetamide

• ChemBase编号: 437637
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(CC1NC(=O)CC1)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)CC1CCC(=O)N1)C
• InChI: InChI=1S/C22H33N3O3/c1-24(22(27)15-19-7-8-21(26)23-19)16-17-9-12-25(13-10-17)14-11-18-5-3-4-6-20(18)28-2/h3-6,17,19H,7-16H2,1-2H3,(H,23,26)
• InChIKey: JJIGRWULRSUVNX-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-2-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(5-oxo-2-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.50825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9333546
• LogD (pH = 7.4): -0.27229425
• Log P: 1.1784333
• 摩尔折射率: 110.4276 cm^3
• 极化性: 42.8797 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.67
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7