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

• ChemBase编号: 630852
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)Cc1nc2c([nH]1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C24H30N4O/c1-27-14-7-10-20(17-27)18-28(15-13-19-8-3-2-4-9-19)24(29)16-23-25-21-11-5-6-12-22(21)26-23/h2-6,8-9,11-12,20H,7,10,13-18H2,1H3,(H,25,26)
• InChIKey: RMBXYTOBDLUAKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6258955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18581724
• LogD (pH = 7.4): 2.014309
• Log P: 3.4573047
• 摩尔折射率: 116.9068 cm^3
• 极化性: 46.553352 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.17
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7