5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}pyrazin-2-ol

• ChemBase编号: 480513
• 分子式: C17H16F3N3O3
• 平均质量: 367.3224496
• 单一同位素质量: 367.11437605
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O3/c18-17(19,20)12-3-1-2-11(8-12)16(26)4-6-23(7-5-16)15(25)13-9-22-14(24)10-21-13/h1-3,8-10,26H,4-7H2,(H,22,24)
• InChIKey: AVLCXJHFXAKXLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}pyrazin-2-ol
• IUPAC传统名: 5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}pyrazin-2-ol
• 别名: 5-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}carbonyl)-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.695992
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3567586
• LogD (pH = 7.4): 1.3546268
• Log P: 1.3567858
• 摩尔折射率: 86.7386 cm^3
• 极化性: 31.932257 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.25
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3