2-(2-oxopyrrolidin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase编号: 538911
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CCC1)CC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC1=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H27N3O2/c23-18(15-22-12-5-9-19(22)24)20-17-8-4-11-21(14-17)13-10-16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2,(H,20,23)
• InChIKey: LHIHCSJQXYGFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopyrrolidin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2-oxopyrrolidin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: 2-(2-oxo-1-pyrrolidinyl)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.585016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7932085
• LogD (pH = 7.4): -0.03352726
• Log P: 1.0361269
• 摩尔折射率: 94.556 cm^3
• 极化性: 36.67666 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -1.7
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6