1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-(1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 575004
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: C(c1cc(C2(CCN(C(=O)CCn3cncc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)CCn1cncc1
• InChI: InChI=1S/C18H20F3N3O2/c19-18(20,21)15-3-1-2-14(12-15)17(26)5-9-24(10-6-17)16(25)4-8-23-11-7-22-13-23/h1-3,7,11-13,26H,4-6,8-10H2
• InChIKey: CKEHZERXCVXNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-(1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-(imidazol-1-yl)propan-1-one
• 别名: 1-[3-(1H-imidazol-1-yl)propanoyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7455561
• LogD (pH = 7.4): 1.2097889
• Log P: 1.2780073
• 摩尔折射率: 90.5093 cm^3
• 极化性: 33.68787 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.12
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5