1-(1H-imidazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 621219
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: C(c1cc(C2(CCN(Cc3nc[nH]c3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: OC1(CCN(CC1)Cc1c[nH]cn1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O/c17-16(18,19)13-3-1-2-12(8-13)15(23)4-6-22(7-5-15)10-14-9-20-11-21-14/h1-3,8-9,11,23H,4-7,10H2,(H,20,21)
• InChIKey: KARJNXZDHFEVLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.869295
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09208495
• LogD (pH = 7.4): 1.4747144
• Log P: 1.7217944
• 摩尔折射率: 81.2335 cm^3
• 极化性: 30.25752 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: 0.43
• LOG S: -0.93
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4