1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 330180
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: c1(c(nc[nH]1)C)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: Cc1nc[nH]c1CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c1-12-15(22-11-21-12)10-23-7-5-16(24,6-8-23)13-3-2-4-14(9-13)17(18,19)20/h2-4,9,11,24H,5-8,10H2,1H3,(H,21,22)
• InChIKey: SBONJSMDWBAZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.688224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.68331426
• LogD (pH = 7.4): 1.135993
• Log P: 1.6916938
• 摩尔折射率: 86.2247 cm^3
• 极化性: 32.007275 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 0.89
• LOG S: -1.43
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4