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

• ChemBase编号: 519641
• 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(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)CN1CCCC1=O)C
• InChI: InChI=1S/C22H33N3O3/c1-23(22(27)17-25-12-5-8-21(25)26)16-18-9-13-24(14-10-18)15-11-19-6-3-4-7-20(19)28-2/h3-4,6-7,18H,5,8-17H2,1-2H3
• InChIKey: MJUOOBXUUSIIOO-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-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.510424
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.006458
• LogD (pH = 7.4): -0.345398
• Log P: 1.1053295
• 摩尔折射率: 110.9547 cm^3
• 极化性: 42.8797 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: 2.21
• LOG S: -1.18
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7