(4-{[3-(trifluoromethyl)phenyl]methyl}-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl)methanol

• ChemBase编号: 739984
• 分子式: C26H29F3N2O2
• 平均质量: 458.5158696
• 单一同位素质量: 458.21811284
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H29F3N2O2/c1-16-11-17(2)22-21(12-16)18(3)23(30-22)24(33)31-9-7-25(15-32,8-10-31)14-19-5-4-6-20(13-19)26(27,28)29/h4-6,11-13,30,32H,7-10,14-15H2,1-3H3
• InChIKey: RQHOFKBUEBOPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[3-(trifluoromethyl)phenyl]methyl}-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl)methanol
• IUPAC传统名: (4-{[3-(trifluoromethyl)phenyl]methyl}-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl)methanol
• 别名: {4-[3-(trifluoromethyl)benzyl]-1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.01903
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.4431477
• LogD (pH = 7.4): 5.4431477
• Log P: 5.4431477
• 摩尔折射率: 124.6275 cm^3
• 极化性: 46.8909 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 5.05
• LOG S: -7.39
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4