2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 753361
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(CC(N2C(C)CCCC2)C1)C(=O)COCc1nc2c([nH]1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H28N4O2/c1-14-6-7-17-18(9-14)22-19(21-17)12-26-13-20(25)23-10-16(11-23)24-8-4-3-5-15(24)2/h6-7,9,15-16H,3-5,8,10-13H2,1-2H3,(H,21,22)
• InChIKey: PSHMVLZBVZPHBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone
• 别名: 6-methyl-2-({2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-2-oxoethoxy}methyl)-1H-benzimidazole

理论计算性质

JChem

• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.399881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47977588
• LogD (pH = 7.4): 1.3816601
• Log P: 2.014089
• 摩尔折射率: 100.8851 cm^3
• 极化性: 40.474304 Å^3

Provided by Chembridge

• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.54