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

• ChemBase编号: 824181
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)c2c([nH]c1C)CCCC2=O
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C21H26N2O2S/c1-14-19(20-17(22-14)8-4-9-18(20)24)21(25)23-12-3-2-6-15(23)10-11-16-7-5-13-26-16/h5,7,13,15,22H,2-4,6,8-12H2,1H3
• InChIKey: TZEMKGOBMRCPIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.897498
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9033735
• LogD (pH = 7.4): 3.9033616
• Log P: 3.9033737
• 摩尔折射率: 105.9632 cm^3
• 极化性: 39.742405 Å^3
• 极化表面积: 53.17 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: 2.46
• LOG S: -4.0
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4