4-[4-(benzyloxy)piperidine-1-carbonyl]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one

• ChemBase编号: 545567
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(C(=O)N2CCC(CC2)OCc2ccccc2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C21H31N3O3/c1-22(2)12-13-24-15-18(14-20(24)25)21(26)23-10-8-19(9-11-23)27-16-17-6-4-3-5-7-17/h3-7,18-19H,8-16H2,1-2H3
• InChIKey: ANYYYOMWPLBGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(benzyloxy)piperidine-1-carbonyl]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-[4-(benzyloxy)piperidine-1-carbonyl]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
• 别名: 4-{[4-(benzyloxy)-1-piperidinyl]carbonyl}-1-[2-(dimethylamino)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.487244
• LogD (pH = 7.4): -0.7319296
• Log P: 0.367432
• 摩尔折射率: 105.9633 cm^3
• 极化性: 41.127266 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.07
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7