1-[2-(4-fluorophenyl)ethyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 664273
• 分子式: C18H26FN3O
• 平均质量: 319.4169432
• 单一同位素质量: 319.20599069
• SMILES: N1(C(=O)CC(C1)NC1CCN(CC1)C)CCc1ccc(F)cc1
• Canonical SMILES: CN1CCC(CC1)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O/c1-21-9-7-16(8-10-21)20-17-12-18(23)22(13-17)11-6-14-2-4-15(19)5-3-14/h2-5,16-17,20H,6-13H2,1H3
• InChIKey: ZNIDTIKHCOVFEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6872897
• LogD (pH = 7.4): -1.1818461
• Log P: 1.2334116
• 摩尔折射率: 89.8293 cm^3
• 极化性: 34.88145 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -1.28
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5