N-(1H-1,3-benzodiazol-2-ylmethyl)-3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methylbenzamide

• ChemBase编号: 366521
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H34N4O2/c1-26(2,3)18-30-14-12-20(13-15-30)32-21-9-7-8-19(16-21)25(31)29(4)17-24-27-22-10-5-6-11-23(22)28-24/h5-11,16,20H,12-15,17-18H2,1-4H3,(H,27,28)
• InChIKey: KOHGSYCVOYHAHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.471647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4202249
• LogD (pH = 7.4): 2.0120513
• Log P: 3.8465748
• 摩尔折射率: 127.8365 cm^3
• 极化性: 50.665512 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 4.18
• LOG S: -5.31
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7