1-[2-(1-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 642631
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CCCCC1CCN1CCCC1=O)C
• InChI: InChI=1S/C21H31N3O3/c1-22(15-16-25)18-9-7-17(8-10-18)21(27)24-13-3-2-5-19(24)11-14-23-12-4-6-20(23)26/h7-10,19,25H,2-6,11-16H2,1H3
• InChIKey: WCOJFKVMPNVHGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-2-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.579821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1317216
• LogD (pH = 7.4): 1.1318136
• Log P: 1.1318148
• 摩尔折射率: 107.5139 cm^3
• 极化性: 40.459362 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 0.73
• LOG S: -2.55
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7