2-methyl-4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-1,3-benzodiazole

• ChemBase编号: 382958
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)c2nc([nH]c2ccc1)C
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H27N3O/c1-16-7-3-4-9-19(16)13-12-18-8-6-14-26(15-18)23(27)20-10-5-11-21-22(20)25-17(2)24-21/h3-5,7,9-11,18H,6,8,12-15H2,1-2H3,(H,24,25)
• InChIKey: FACBHYPKLVSSNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-1,3-benzodiazole
• 别名: 2-methyl-4-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.509928
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.237414
• LogD (pH = 7.4): 4.429081
• Log P: 4.432263
• 摩尔折射率: 109.2328 cm^3
• 极化性: 42.72999 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.01
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4