3-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyridine

• ChemBase编号: 680405
• 分子式: C18H17F3N2O2
• 平均质量: 350.3349896
• 单一同位素质量: 350.12421245
• SMILES: C(=O)(N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O2/c19-18(20,21)14-4-1-5-16(11-14)25-15-6-9-23(10-7-15)17(24)13-3-2-8-22-12-13/h1-5,8,11-12,15H,6-7,9-10H2
• InChIKey: MDBKDNPPIRAFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyridine
• 别名: 3-({4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5786798
• LogD (pH = 7.4): 2.5835629
• Log P: 2.5836256
• 摩尔折射率: 86.7308 cm^3
• 极化性: 32.110962 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.91
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4