6-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-1H-indole

• ChemBase编号: 822631
• 分子式: C23H23F3N2O
• 平均质量: 400.4367296
• 单一同位素质量: 400.17624803
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H23F3N2O/c24-23(25,26)20-6-2-1-5-17(20)8-7-16-4-3-13-28(15-16)22(29)19-10-9-18-11-12-27-21(18)14-19/h1-2,5-6,9-12,14,16,27H,3-4,7-8,13,15H2
• InChIKey: QZCMYCGBGKSAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-1H-indole
• IUPAC传统名: 6-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-1H-indole
• 别名: 6-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 15.056945
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.486129
• LogD (pH = 7.4): 5.486129
• Log P: 5.486129
• 摩尔折射率: 107.9006 cm^3
• 极化性: 40.96086 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: 4.4
• LOG S: -5.88
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5