5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 403573
• 分子式: C17H16F3N3O3
• 平均质量: 367.3224496
• 单一同位素质量: 367.11437605
• SMILES: c1(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=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)13-9-21-10-22-14(13)24/h1-3,8-10,26H,4-7H2,(H,21,22,24)
• InChIKey: ITFCILODTQGZDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 5-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}carbonyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.153493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.51393104
• LogD (pH = 7.4): 0.50729823
• Log P: 0.51401985
• 摩尔折射率: 86.7493 cm^3
• 极化性: 32.04972 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.88
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3