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

• ChemBase编号: 389496
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: c1(c2c(n(c1C)CCCC)CCCC2=O)CC(=O)N1CC(O)CCC1
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)N1CCCC(C1)O
• InChI: InChI=1S/C20H30N2O3/c1-3-4-11-22-14(2)16(20-17(22)8-5-9-18(20)24)12-19(25)21-10-6-7-15(23)13-21/h15,23H,3-13H2,1-2H3
• InChIKey: LNCRRJVKRGOUFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.851087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9258591
• LogD (pH = 7.4): 1.9258592
• Log P: 1.9258592
• 摩尔折射率: 99.4637 cm^3
• 极化性: 37.770214 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.39
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3