{4-[(2-chlorophenyl)methyl]-1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl}methanol

• ChemBase编号: 752986
• 分子式: C22H22ClFN2O2
• 平均质量: 400.8736832
• 单一同位素质量: 400.13538385
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)F)Cc1ccccc1Cl
• InChI: InChI=1S/C22H22ClFN2O2/c23-18-4-2-1-3-15(18)13-22(14-27)7-9-26(10-8-22)21(28)20-12-16-11-17(24)5-6-19(16)25-20/h1-6,11-12,25,27H,7-10,13-14H2
• InChIKey: IRRPCSHFBCSKOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl}methanol
• 别名: {4-(2-chlorobenzyl)-1-[(5-fluoro-1H-indol-2-yl)carbonyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 12.400817
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7717817
• LogD (pH = 7.4): 3.771778
• Log P: 3.7717817
• 摩尔折射率: 108.5514 cm^3
• 极化性: 42.18724 Å^3
• 极化表面积: 56.33 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: 2
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.42
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4