1,7-dimethyl-2-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 721979
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C21H22N2O2S/c1-14-6-3-7-15-12-17(22(2)19(14)15)21(25)23-10-4-8-16(13-23)20(24)18-9-5-11-26-18/h3,5-7,9,11-12,16H,4,8,10,13H2,1-2H3
• InChIKey: JGLIMPSXIRWWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-2-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 1,7-dimethyl-2-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]indole
• 别名: {1-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-3-piperidinyl}(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.247558
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9232373
• LogD (pH = 7.4): 3.9232373
• Log P: 3.9232373
• 摩尔折射率: 104.7666 cm^3
• 极化性: 40.52756 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.89
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3