3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2,6,6-trimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 514255
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCC(CC1)O)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N1CCC(CC1)O)C
• InChI: InChI=1S/C22H34N2O3/c1-14(2)13-24-15(3)17(10-20(27)23-8-6-16(25)7-9-23)21-18(24)11-22(4,5)12-19(21)26/h14,16,25H,6-13H2,1-5H3
• InChIKey: MFIYIKIKIWWVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2,6,6-trimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2,6,6-trimethyl-1-(2-methylpropyl)-5,7-dihydroindol-4-one
• 别名: 3-[2-(4-hydroxy-1-piperidinyl)-2-oxoethyl]-1-isobutyl-2,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 15.174881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9759265
• LogD (pH = 7.4): 1.9759266
• Log P: 1.9759266
• 摩尔折射率: 108.5788 cm^3
• 极化性: 41.44885 Å^3
• 极化表面积: 62.54 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: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.72
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3