N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 408432
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H28N4O/c1-26-21-10-6-5-9-20(21)25-22(26)11-14-24-23(28)17-27-15-12-19(13-16-27)18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3,(H,24,28)
• InChIKey: CACXSHIKDQDCMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-phenylpiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.7158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59857863
• LogD (pH = 7.4): 2.428937
• Log P: 2.900662
• 摩尔折射率: 112.0234 cm^3
• 极化性: 44.544888 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.25
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6