2-(4-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 482308
• 分子式: C21H31FN4O
• 平均质量: 374.4954432
• 单一同位素质量: 374.24818985
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCC(N2CCN(CC2)CCO)CC1
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C21H31FN4O/c1-23-20(15-17-14-18(22)2-3-21(17)23)16-25-6-4-19(5-7-25)26-10-8-24(9-11-26)12-13-27/h2-3,14-15,19,27H,4-13,16H2,1H3
• InChIKey: PPNZELZBEQHJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{1-[(5-fluoro-1-methylindol-2-yl)methyl]piperidin-4-yl}piperazin-1-yl)ethanol
• 别名: 2-(4-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}piperazin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.78946
• LogD (pH = 7.4): -0.5038301
• Log P: 1.4836074
• 摩尔折射率: 108.4713 cm^3
• 极化性: 42.78298 Å^3
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.3
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 5