1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 377142
• 分子式: C20H20F3N3O
• 平均质量: 375.3875096
• 单一同位素质量: 375.15584694
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1nc2c([nH]1)cccc2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20F3N3O/c21-20(22,23)15-5-3-4-14(12-15)19(27)8-10-26(11-9-19)13-18-24-16-6-1-2-7-17(16)25-18/h1-7,12,27H,8-11,13H2,(H,24,25)
• InChIKey: IZZITSLONSYJEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(1H-benzimidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 11.478912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5502727
• LogD (pH = 7.4): 2.9531796
• Log P: 3.1182172
• 摩尔折射率: 97.0384 cm^3
• 极化性: 37.62982 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: 2.76
• LOG S: -3.29
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4