4-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 426128
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)c2nc([nH]c2ccc1)C
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C22H23F2N3O/c1-14-25-20-9-2-6-17(21(20)26-14)22(28)27-12-4-5-15(13-27)10-11-16-18(23)7-3-8-19(16)24/h2-3,6-9,15H,4-5,10-13H2,1H3,(H,25,26)
• InChIKey: VULWYDJXYHKLTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole
• 别名: 4-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.509928
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0093966
• LogD (pH = 7.4): 4.201063
• Log P: 4.204245
• 摩尔折射率: 104.6244 cm^3
• 极化性: 40.238842 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.9
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4