1-[(3-chlorophenyl)methyl]-4-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]piperazine

• ChemBase编号: 561666
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: c1(c2c(C(=O)N3CCN(Cc4cc(Cl)ccc4)CC3)cccc2)n(ccn1)C
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C22H23ClN4O/c1-25-10-9-24-21(25)19-7-2-3-8-20(19)22(28)27-13-11-26(12-14-27)16-17-5-4-6-18(23)15-17/h2-10,15H,11-14,16H2,1H3
• InChIKey: OTBJFJKBDYLBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-4-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]piperazine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-4-[2-(1-methylimidazol-2-yl)benzoyl]piperazine
• 别名: 1-(3-chlorobenzyl)-4-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3791866
• LogD (pH = 7.4): 3.5401576
• Log P: 3.5768518
• 摩尔折射率: 123.3504 cm^3
• 极化性: 43.463116 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.18
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4