N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 401047
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: n1c([nH]c2c1cccc2C)CN(C(=O)CC1C(=O)NCCN1CCc1ccccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nc2c([nH]1)c(C)ccc2)C)CCc1ccccc1
• InChI: InChI=1S/C24H29N5O2/c1-17-7-6-10-19-23(17)27-21(26-19)16-28(2)22(30)15-20-24(31)25-12-14-29(20)13-11-18-8-4-3-5-9-18/h3-10,20H,11-16H2,1-2H3,(H,25,31)(H,26,27)
• InChIKey: ATOWHAVNMCJQSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.852048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3852214
• LogD (pH = 7.4): 1.9606339
• Log P: 2.0911765
• 摩尔折射率: 120.2264 cm^3
• 极化性: 47.560707 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -3.23
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7