4-{1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidine-3-carbonyl}-1-phenylpiperazin-2-one

• ChemBase编号: 497300
• 分子式: C24H26ClN3O3
• 平均质量: 439.93454
• 单一同位素质量: 439.16626939
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCc2ccc(Cl)cc2)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C24H26ClN3O3/c25-20-9-6-18(7-10-20)12-13-26-16-19(8-11-22(26)29)24(31)27-14-15-28(23(30)17-27)21-4-2-1-3-5-21/h1-7,9-10,19H,8,11-17H2
• InChIKey: XWDAOAPGOPQLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidine-3-carbonyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidine-3-carbonyl}-1-phenylpiperazin-2-one
• 别名: 4-({1-[2-(4-chlorophenyl)ethyl]-6-oxo-3-piperidinyl}carbonyl)-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.302544
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3297021
• LogD (pH = 7.4): 2.3297021
• Log P: 2.3297021
• 摩尔折射率: 119.1383 cm^3
• 极化性: 46.055367 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 4.77
• LOG S: -3.6
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5