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

• ChemBase编号: 865065
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C24H30N2O2/c1-16-7-3-4-9-19(16)13-12-18-8-6-14-26(15-18)24(28)22-17(2)25-20-10-5-11-21(27)23(20)22/h3-4,7,9,18,25H,5-6,8,10-15H2,1-2H3
• InChIKey: QGANFCQANYGWPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.904279
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3743577
• LogD (pH = 7.4): 4.374346
• Log P: 4.3743577
• 摩尔折射率: 114.0903 cm^3
• 极化性: 42.7752 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: 3.2
• LOG S: -4.69
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4