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

• ChemBase编号: 591715
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: c1(c2c(n(c1C)CCCC)CCCC2=O)CC(=O)N1CC(COC)CCC1
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)N1CCCC(C1)COC
• InChI: InChI=1S/C22H34N2O3/c1-4-5-12-24-16(2)18(22-19(24)9-6-10-20(22)25)13-21(26)23-11-7-8-17(14-23)15-27-3/h17H,4-15H2,1-3H3
• InChIKey: FFBLVUOWZJGMCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.282333
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6137402
• LogD (pH = 7.4): 2.6137402
• Log P: 2.6137402
• 摩尔折射率: 109.1549 cm^3
• 极化性: 41.52109 Å^3
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.1
• LOG S: -4.79
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4