1-[2-(3-chlorophenyl)ethyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 626525
• 分子式: C18H26ClN3O
• 平均质量: 335.87154
• 单一同位素质量: 335.17644015
• SMILES: N1(C(=O)CC(C1)NC1CCN(CC1)C)CCc1cc(Cl)ccc1
• Canonical SMILES: CN1CCC(CC1)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C18H26ClN3O/c1-21-8-6-16(7-9-21)20-17-12-18(23)22(13-17)10-5-14-3-2-4-15(19)11-14/h2-4,11,16-17,20H,5-10,12-13H2,1H3
• InChIKey: RJXMZKWFXSVEMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-one
• 别名: 1-[2-(3-chlorophenyl)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): -3.2259471
• LogD (pH = 7.4): -0.7205034
• Log P: 1.6947544
• 摩尔折射率: 94.4177 cm^3
• 极化性: 37.090244 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: 2.76
• LOG S: -1.66
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5