3-{2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-2,6,6-trimethyl-1-propyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 621900
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N1CC(CO)CCC1
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N1CCCC(C1)CO
• InChI: InChI=1S/C22H34N2O3/c1-5-8-24-15(2)17(21-18(24)11-22(3,4)12-19(21)26)10-20(27)23-9-6-7-16(13-23)14-25/h16,25H,5-14H2,1-4H3
• InChIKey: BARIJAWMZBQBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-2,6,6-trimethyl-1-propyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-{2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-2,6,6-trimethyl-1-propyl-5,7-dihydroindol-4-one
• 别名: 3-{2-[3-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-2,6,6-trimethyl-1-propyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• 极化性: 41.448868 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.425795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1131113
• LogD (pH = 7.4): 2.1131113
• Log P: 2.1131113
• 摩尔折射率: 108.8264 cm^3

Provided by Chembridge

• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.0