2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-1H-indole

• ChemBase编号: 743955
• 分子式: C23H23F3N2O
• 平均质量: 400.4367296
• 单一同位素质量: 400.17624803
• SMILES: c1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H23F3N2O/c24-23(25,26)19-9-3-1-7-17(19)12-11-16-6-5-13-28(15-16)22(29)21-14-18-8-2-4-10-20(18)27-21/h1-4,7-10,14,16,27H,5-6,11-13,15H2
• InChIKey: XIJKVNJREQBHNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-1H-indole
• IUPAC传统名: 2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-1H-indole
• 别名: 2-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 12.329794
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.40613
• LogD (pH = 7.4): 5.4061255
• Log P: 5.4061303
• 摩尔折射率: 107.7781 cm^3
• 极化性: 40.96545 Å^3
• 极化表面积: 36.1 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: 1
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.56
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5