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

• ChemBase编号: 387974
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: c1(C(=O)N2CC(CCc3cc(c(cc3)F)F)CCC2)c2nc([nH]c2ccc1)C
• Canonical SMILES: Cc1nc2c([nH]1)cccc2C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H23F2N3O/c1-14-25-20-6-2-5-17(21(20)26-14)22(28)27-11-3-4-16(13-27)8-7-15-9-10-18(23)19(24)12-15/h2,5-6,9-10,12,16H,3-4,7-8,11,13H2,1H3,(H,25,26)
• InChIKey: LHRJKLQWCQDTQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole
• 别名: 4-({3-[2-(3,4-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: 40.233532 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: 3.28
• LOG S: -4.8
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4