1-(3-chlorophenyl)-4-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}piperazin-2-one

• ChemBase编号: 429875
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: N1(C(=O)CN(C(=O)c2ccc(N(CCO)C)cc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H22ClN3O3/c1-22(11-12-25)17-7-5-15(6-8-17)20(27)23-9-10-24(19(26)14-23)18-4-2-3-16(21)13-18/h2-8,13,25H,9-12,14H2,1H3
• InChIKey: ISTIHDBVDNEOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.266957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8979596
• LogD (pH = 7.4): 1.8980498
• Log P: 1.8980511
• 摩尔折射率: 105.9643 cm^3
• 极化性: 39.76706 Å^3
• 极化表面积: 64.09 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: 1.54
• LOG S: -3.34
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5