4-[(1-ethylpiperidin-4-yl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 313534
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CC(C1)NC1CCN(CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: CCN1CCC(CC1)NC1CC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C20H31N3O2/c1-3-22-11-9-17(10-12-22)21-18-14-20(24)23(15-18)13-8-16-4-6-19(25-2)7-5-16/h4-7,17-18,21H,3,8-15H2,1-2H3
• InChIKey: ZOZFYSIESOGPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethylpiperidin-4-yl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-[(1-ethylpiperidin-4-yl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• 别名: 4-[(1-ethyl-4-piperidinyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8402681
• LogD (pH = 7.4): -1.2915072
• Log P: 1.2898463
• 摩尔折射率: 100.8247 cm^3
• 极化性: 39.591537 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.49
• LOG S: -1.1
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5