1-methyl-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 761948
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H26N4/c1-14-7-5-6-10-22(14)15-11-21(12-15)13-18-19-16-8-3-4-9-17(16)20(18)2/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3
• InChIKey: XFNKKNLKGIDAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}-1,3-benzodiazole
• 别名: 1-methyl-2-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]methyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.40267766
• LogD (pH = 7.4): 1.3619107
• Log P: 2.671571
• 摩尔折射率: 90.016 cm^3
• 极化性: 36.47602 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.98
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3