2-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 823337
• 分子式: C17H16F3N3O2
• 平均质量: 351.3230496
• 单一同位素质量: 351.11946143
• SMILES: C(=O)(N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1)c1nccnc1
• Canonical SMILES: O=C(c1cnccn1)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O2/c18-17(19,20)12-2-1-3-14(10-12)25-13-4-8-23(9-5-13)16(24)15-11-21-6-7-22-15/h1-3,6-7,10-11,13H,4-5,8-9H2
• InChIKey: OKXCGYUBJMVEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyrazine
• 别名: 2-({4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7518032
• LogD (pH = 7.4): 1.7518034
• Log P: 1.7518034
• 摩尔折射率: 84.2019 cm^3
• 极化性: 31.29674 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.99
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3