5-ethyl-5-{3-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 716746
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)CC)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: CCC1(CCC(=O)N2CCC(CC2)C(Cc2ccccc2)O)CCC(=O)N1
• InChI: InChI=1S/C22H32N2O3/c1-2-22(12-8-20(26)23-22)13-9-21(27)24-14-10-18(11-15-24)19(25)16-17-6-4-3-5-7-17/h3-7,18-19,25H,2,8-16H2,1H3,(H,23,26)
• InChIKey: DNYPKFBJXZCJHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{3-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 5-ethyl-5-{3-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 5-ethyl-5-{3-[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.211522
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7788848
• LogD (pH = 7.4): 1.7788852
• Log P: 1.7788854
• 摩尔折射率: 105.825 cm^3
• 极化性: 41.29456 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.64
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6