N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 315419
• 分子式: C22H24ClN5O2
• 平均质量: 425.91126
• 单一同位素质量: 425.16185271
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CNC(=O)CC1N(Cc2ccc(cc2)C)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C22H24ClN5O2/c1-14-2-4-15(5-3-14)13-28-9-8-24-22(30)19(28)11-21(29)25-12-20-26-17-7-6-16(23)10-18(17)27-20/h2-7,10,19H,8-9,11-13H2,1H3,(H,24,30)(H,25,29)(H,26,27)
• InChIKey: JNSLOMYUNNAVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.10701
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9818409
• LogD (pH = 7.4): 2.1194425
• Log P: 2.182884
• 摩尔折射率: 115.3795 cm^3
• 极化性: 45.81168 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.53
• LOG S: -3.11
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6