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

• ChemBase编号: 748868
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3)CCC2)c2nc([nH]c2ccc1)C
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C22H24FN3O/c1-15-24-20-10-4-8-18(21(20)25-15)22(27)26-13-5-6-16(14-26)11-12-17-7-2-3-9-19(17)23/h2-4,7-10,16H,5-6,11-14H2,1H3,(H,24,25)
• InChIKey: SMWBXRSWGXIYOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 4-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole
• 别名: 4-({3-[2-(2-fluorophenyl)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): 3.8666947
• LogD (pH = 7.4): 4.0583615
• Log P: 4.0615435
• 摩尔折射率: 104.408 cm^3
• 极化性: 40.575962 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: 3.32
• LOG S: -4.7
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4