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

• ChemBase编号: 574588
• 分子式: C21H23ClFN3O
• 平均质量: 387.8782232
• 单一同位素质量: 387.15136827
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nc2c([nH]1)cc(cc2)F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClFN3O/c22-16-4-1-3-15(9-16)11-21(14-27)7-2-8-26(13-21)12-20-24-18-6-5-17(23)10-19(18)25-20/h1,3-6,9-10,27H,2,7-8,11-14H2,(H,24,25)
• InChIKey: OQMTWZJZAAUJTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0802965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.176828
• LogD (pH = 7.4): 3.6837535
• Log P: 3.911755
• 摩尔折射率: 105.3418 cm^3
• 极化性: 41.8188 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 4.0
• LOG S: -4.16
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5