2-[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-6-methylpyridine

• ChemBase编号: 446882
• 分子式: C24H20ClN3O
• 平均质量: 401.8881
• 单一同位素质量: 401.12948996
• SMILES: c12C(N(C(=O)c3nc(ccc3)C)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCc2c(C1c1ccccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C24H20ClN3O/c1-15-7-6-12-21(26-15)24(29)28-14-13-17-16-8-3-5-11-20(16)27-22(17)23(28)18-9-2-4-10-19(18)25/h2-12,23,27H,13-14H2,1H3
• InChIKey: VQOWXFRZSBIEEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-6-methylpyridine
• IUPAC传统名: 2-[1-(2-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-6-methylpyridine
• 别名: 1-(2-chlorophenyl)-2-[(6-methyl-2-pyridinyl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.178832
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7421136
• LogD (pH = 7.4): 4.7421947
• Log P: 4.742196
• 摩尔折射率: 114.9662 cm^3
• 极化性: 45.08949 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.74
• LOG S: -6.84
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2