N-(1,3-dihydroxypropan-2-yl)-2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 601667
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C1(C(=O)NC(CO)CO)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: OCC(NC(=O)C1(Cc2c(C1)cccc2)N1CCN(CC1)CC)CO
• InChI: InChI=1S/C19H29N3O3/c1-2-21-7-9-22(10-8-21)19(18(25)20-17(13-23)14-24)11-15-5-3-4-6-16(15)12-19/h3-6,17,23-24H,2,7-14H2,1H3,(H,20,25)
• InChIKey: HHPGITAJIASZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxypropan-2-yl)-2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-(1,3-dihydroxypropan-2-yl)-2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.273195
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.970925
• LogD (pH = 7.4): -0.23924637
• Log P: 0.30931386
• 摩尔折射率: 98.2323 cm^3
• 极化性: 38.30907 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.47
• LOG S: -2.13
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6