{3-[(2,4-difluorophenyl)methyl]-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 777739
• 分子式: C22H25F2N3O
• 平均质量: 385.4502064
• 单一同位素质量: 385.19656888
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nc2c(n1C)cccc2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H25F2N3O/c1-26-20-6-3-2-5-19(20)25-21(26)13-27-10-4-9-22(14-27,15-28)12-16-7-8-17(23)11-18(16)24/h2-3,5-8,11,28H,4,9-10,12-15H2,1H3
• InChIKey: SUHKGMYUYILQQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-(2,4-difluorobenzyl)-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0720198
• LogD (pH = 7.4): 3.497955
• Log P: 3.6740885
• 摩尔折射率: 105.6501 cm^3
• 极化性: 41.371284 Å^3
• 极化表面积: 41.29 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.71
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5