2-{4-[2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carbonyl]piperazin-1-yl}ethan-1-ol

• ChemBase编号: 403734
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(C(=O)N2CCN(CC2)CCO)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: OCCN1CCN(CC1)C(=O)C1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c25-15-14-22-10-12-23(13-11-22)20(26)21(24-8-4-1-5-9-24)16-18-6-2-3-7-19(18)17-21/h2-3,6-7,25H,1,4-5,8-17H2
• InChIKey: BYHRBGSTVZBTGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carbonyl]piperazin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[2-(piperidin-1-yl)-1,3-dihydroindene-2-carbonyl]piperazin-1-yl}ethanol
• 别名: 2-(4-{[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}-1-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1417842
• LogD (pH = 7.4): 0.47558665
• Log P: 1.656883
• 摩尔折射率: 104.5599 cm^3
• 极化性: 40.64405 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -0.99
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4