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

• ChemBase编号: 748134
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1c([nH]c2c1cccc2)CCN(C(=O)CN1CCC(CC1)c1ccccc1)C
• Canonical SMILES: O=C(N(CCc1nc2c([nH]1)cccc2)C)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-26(14-13-22-24-20-9-5-6-10-21(20)25-22)23(28)17-27-15-11-19(12-16-27)18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3,(H,24,25)
• InChIKey: OZJXRMLEKLDJSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.80564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37121648
• LogD (pH = 7.4): 2.2874358
• Log P: 2.900662
• 摩尔折射率: 112.0234 cm^3
• 极化性: 44.62826 Å^3
• 极化表面积: 52.23 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: 3.17
• LOG S: -4.65
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6