4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridin-2-amine

• ChemBase编号: 463677
• 分子式: C20H22F3N3O
• 平均质量: 377.4033896
• 单一同位素质量: 377.171497
• SMILES: N1(C(=O)c2cc(ncc2)N)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O/c21-20(22,23)17-6-2-1-5-15(17)8-7-14-4-3-11-26(13-14)19(27)16-9-10-25-18(24)12-16/h1-2,5-6,9-10,12,14H,3-4,7-8,11,13H2,(H2,24,25)
• InChIKey: RWWXPMOACAZLON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridin-2-amine
• IUPAC传统名: 4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridin-2-amine
• 别名: 4-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.813689
• LogD (pH = 7.4): 3.9334452
• Log P: 3.9352262
• 摩尔折射率: 99.6711 cm^3
• 极化性: 36.114487 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.87
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5