2-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl}-5-methyl-1H-1,3-benzodiazole

• ChemBase编号: 583128
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C1CN(C(=O)C2(COC)CCC2)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC(C1)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H27N3O2/c1-14-6-7-16-17(11-14)22-18(21-16)15-5-3-10-23(12-15)19(24)20(13-25-2)8-4-9-20/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: GZDKHYGPJHXOHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl}-5-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl}-5-methyl-1H-1,3-benzodiazole
• 别名: 2-(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperidin-3-yl)-5-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.997867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5111146
• LogD (pH = 7.4): 2.8995624
• Log P: 2.9081523
• 摩尔折射率: 97.321 cm^3
• 极化性: 38.949974 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.91
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4