3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase编号: 359733
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H28N4O/c1-26-21-10-6-5-9-20(21)25-22(26)17-27-15-13-18(14-16-27)11-12-23(28)24-19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3,(H,24,28)
• InChIKey: ABISTDXGYQVMBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC传统名: 3-{1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• 别名: 3-{1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-piperidinyl}-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.203858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2948295
• LogD (pH = 7.4): 3.0377963
• Log P: 3.638326
• 摩尔折射率: 113.5702 cm^3
• 极化性: 44.612114 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: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.99
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6