1-(2-methyl-1-phenyl-1H-1,3-benzodiazole-5-carbonyl)-N-phenylpiperidin-3-amine

• ChemBase编号: 792213
• 分子式: C26H26N4O
• 平均质量: 410.51084
• 单一同位素质量: 410.21066147
• SMILES: c1(nc2c(n1c1ccccc1)ccc(C(=O)N1CC(Nc3ccccc3)CCC1)c2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2c1ccccc1)C)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C26H26N4O/c1-19-27-24-17-20(14-15-25(24)30(19)23-12-6-3-7-13-23)26(31)29-16-8-11-22(18-29)28-21-9-4-2-5-10-21/h2-7,9-10,12-15,17,22,28H,8,11,16,18H2,1H3
• InChIKey: HWKHJZCVKUMSQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1-phenyl-1H-1,3-benzodiazole-5-carbonyl)-N-phenylpiperidin-3-amine
• IUPAC传统名: 1-(2-methyl-1-phenyl-1,3-benzodiazole-5-carbonyl)-N-phenylpiperidin-3-amine
• 别名: 1-[(2-methyl-1-phenyl-1H-benzimidazol-5-yl)carbonyl]-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.136861
• LogD (pH = 7.4): 4.299908
• Log P: 4.302259
• 摩尔折射率: 134.7686 cm^3
• 极化性: 48.800545 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.85
• LOG S: -6.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4