1-(2,3-dihydro-1H-indol-1-yl)-2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 605316
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)CN2CC(O)(CO)CCC2)c2c(CC1)cccc2
• Canonical SMILES: OCC1(O)CCCN(C1)CC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C16H22N2O3/c19-12-16(21)7-3-8-17(11-16)10-15(20)18-9-6-13-4-1-2-5-14(13)18/h1-2,4-5,19,21H,3,6-12H2
• InChIKey: IVWKIVUJTWFLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indol-1-yl)-2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-(2,3-dihydroindol-1-yl)-2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: 1-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.574917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.498213
• LogD (pH = 7.4): -0.13130033
• Log P: 0.015538473
• 摩尔折射率: 80.4609 cm^3
• 极化性: 31.251343 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.25
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3