[1-(5-fluoro-1H-indole-2-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

• ChemBase编号: 712713
• 分子式: C24H27FN2O2
• 平均质量: 394.4817832
• 单一同位素质量: 394.20565633
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C24H27FN2O2/c25-20-8-9-21-19(15-20)16-22(26-21)23(29)27-13-11-24(17-28,12-14-27)10-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,15-16,26,28H,4,7,10-14,17H2
• InChIKey: HSAHPSPOCVOTNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-fluoro-1H-indole-2-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-fluoro-1H-indole-2-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• 别名: [1-[(5-fluoro-1H-indol-2-yl)carbonyl]-4-(3-phenylpropyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.400839
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0568743
• LogD (pH = 7.4): 4.0568705
• Log P: 4.0568743
• 摩尔折射率: 112.9486 cm^3
• 极化性: 44.003464 Å^3
• 极化表面积: 56.33 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: 2
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.59
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6