{3-[(3-chlorophenyl)methyl]-1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 529298
• 分子式: C22H22ClFN2O2
• 平均质量: 400.8736832
• 单一同位素质量: 400.13538385
• SMILES: c1(C(=O)N2CC(Cc3cc(Cl)ccc3)(CO)CCC2)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc2c([nH]1)ccc(c2)F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H22ClFN2O2/c23-17-4-1-3-15(9-17)12-22(14-27)7-2-8-26(13-22)21(28)20-11-16-10-18(24)5-6-19(16)25-20/h1,3-6,9-11,25,27H,2,7-8,12-14H2
• InChIKey: XREKEZFIKHWMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl}methanol
• 别名: {3-(3-chlorobenzyl)-1-[(5-fluoro-1H-indol-2-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 12.399907
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.927689
• LogD (pH = 7.4): 3.9276855
• Log P: 3.9276893
• 摩尔折射率: 108.3974 cm^3
• 极化性: 42.26203 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: 3.6
• LOG S: -5.73
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4