1-[2-(4-chlorophenyl)ethyl]-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one

• ChemBase编号: 660763
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-21-10-12-22(13-11-21)19(25)16-4-7-18(24)23(14-16)9-8-15-2-5-17(20)6-3-15/h2-3,5-6,16H,4,7-14H2,1H3
• InChIKey: YWJNHYRIFLSPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one
• 别名: 1-[2-(4-chlorophenyl)ethyl]-5-[(4-methyl-1-piperazinyl)carbonyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1267132
• LogD (pH = 7.4): 1.444487
• Log P: 1.5719955
• 摩尔折射率: 99.6796 cm^3
• 极化性: 38.627026 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.58
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4