3-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 674347
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1[nH]c2c(c1C(=O)N1CCCC(C1)c1nc3c([nH]1)cccc3)C(=O)CCC2
• InChI: InChI=1S/C22H24N4O2/c1-13-19(20-17(23-13)9-4-10-18(20)27)22(28)26-11-5-6-14(12-26)21-24-15-7-2-3-8-16(15)25-21/h2-3,7-8,14,23H,4-6,9-12H2,1H3,(H,24,25)
• InChIKey: JZDIETHQLATKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-{[3-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.505629
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2590103
• LogD (pH = 7.4): 2.45433
• Log P: 2.4575887
• 摩尔折射率: 108.1319 cm^3
• 极化性: 41.716404 Å^3
• 极化表面积: 81.85 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: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.89
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2