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

• ChemBase编号: 567766
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C22H26N2O3/c1-14-6-3-4-9-19(14)27-16-10-12-24(13-11-16)22(26)20-15(2)23-17-7-5-8-18(25)21(17)20/h3-4,6,9,16,23H,5,7-8,10-13H2,1-2H3
• InChIKey: ZAEVBSUTFJQGJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.904468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7882886
• LogD (pH = 7.4): 2.788277
• Log P: 2.7882888
• 摩尔折射率: 106.1639 cm^3
• 极化性: 39.846977 Å^3
• 极化表面积: 62.4 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.51
• 极化表面积: 62.4 Å^2