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

• ChemBase编号: 823810
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CCC1)CC(=O)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CN1CCCC1=O)C
• InChI: InChI=1S/C22H33N3O3/c1-23(22(27)17-25-13-4-6-21(25)26)15-19-5-3-12-24(16-19)14-11-18-7-9-20(28-2)10-8-18/h7-10,19H,3-6,11-17H2,1-2H3
• InChIKey: XYHUJGSZPNOQPP-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-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.509968
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1172137
• LogD (pH = 7.4): -0.5931203
• Log P: 1.1468862
• 摩尔折射率: 110.8559 cm^3
• 极化性: 42.87819 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 3.02
• LOG S: -1.05
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7