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

• ChemBase编号: 768827
• 分子式: C21H23F2N3O
• 平均质量: 371.4236264
• 单一同位素质量: 371.18091881
• SMILES: n1c([nH]c2c1cccc2)CN1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nc2c([nH]1)cccc2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H23F2N3O/c22-16-7-6-15(17(23)10-16)11-21(14-27)8-3-9-26(13-21)12-20-24-18-4-1-2-5-19(18)25-20/h1-2,4-7,10,27H,3,8-9,11-14H2,(H,24,25)
• InChIKey: GWOYSVZGFIQEDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0464573
• LogD (pH = 7.4): 3.3325818
• Log P: 3.4504123
• 摩尔折射率: 100.7534 cm^3
• 极化性: 39.611557 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: 3.35
• LOG S: -3.29
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5