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

• ChemBase编号: 394029
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N1CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)F)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H25FN2O3/c1-29-19-4-2-3-16(11-19)14-23(15-27)7-9-26(10-8-23)22(28)21-13-17-12-18(24)5-6-20(17)25-21/h2-6,11-13,25,27H,7-10,14-15H2,1H3
• InChIKey: SSEYTUPNCRWKTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.400817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0100658
• LogD (pH = 7.4): 3.010062
• Log P: 3.0100658
• 摩尔折射率: 110.2098 cm^3
• 极化性: 42.83668 Å^3
• 极化表面积: 65.56 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: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.81
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 5