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

• ChemBase编号: 568591
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(CC(=O)N2CC(CO)(CCC2)CCCOC)c2c(CC1)cccc2
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C(=O)CN1CCc2c1cccc2
• InChI: InChI=1S/C20H30N2O3/c1-25-13-5-10-20(16-23)9-4-11-22(15-20)19(24)14-21-12-8-17-6-2-3-7-18(17)21/h2-3,6-7,23H,4-5,8-16H2,1H3
• InChIKey: LQHOQZWAFMEFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indol-1-yl)-1-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydroindol-1-yl)-1-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]ethanone
• 别名: [1-(2,3-dihydro-1H-indol-1-ylacetyl)-3-(3-methoxypropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6477249
• LogD (pH = 7.4): 1.6477249
• Log P: 1.6477249
• 摩尔折射率: 100.1647 cm^3
• 极化性: 38.235264 Å^3
• 极化表面积: 53.01 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.92
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7