{1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 421433
• 分子式: C22H23F4N3O
• 平均质量: 421.4311328
• 单一同位素质量: 421.17772525
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1nc2c([nH]1)cc(cc2)F)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H23F4N3O/c23-16-5-6-18-19(11-16)28-20(27-18)13-29-9-7-21(14-30,8-10-29)12-15-3-1-2-4-17(15)22(24,25)26/h1-6,11,30H,7-10,12-14H2,(H,27,28)
• InChIKey: MKRJOMANJJNBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 11.080297
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.364411
• LogD (pH = 7.4): 3.8297074
• Log P: 4.0296516
• 摩尔折射率: 106.6647 cm^3
• 极化性: 40.957764 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.17
• LOG S: -4.38
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5