2-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-4-yl}-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 510005
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)C2(COC)CCC2)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H27N3O2/c1-14-5-3-6-16-17(14)22-18(21-16)15-7-11-23(12-8-15)19(24)20(13-25-2)9-4-10-20/h3,5-6,15H,4,7-13H2,1-2H3,(H,21,22)
• InChIKey: WSMQOKQJCDJSIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-4-yl}-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-4-yl}-4-methyl-1H-1,3-benzodiazole
• 别名: 2-(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperidin-4-yl)-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.396798
• LogD (pH = 7.4): 2.745022
• Log P: 2.7522447
• 摩尔折射率: 97.475 cm^3
• 极化性: 38.95176 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: 2.51
• LOG S: -3.83
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4