1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl}-2-methylpiperidine

• ChemBase编号: 451414
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(c(n(nc1)C)C)CN1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C15H26N4/c1-12-6-4-5-7-19(12)15-10-18(11-15)9-14-8-16-17(3)13(14)2/h8,12,15H,4-7,9-11H2,1-3H3
• InChIKey: SIBJDFIPYPYKTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl}-2-methylpiperidine
• IUPAC传统名: 1-{1-[(1,5-dimethylpyrazol-4-yl)methyl]azetidin-3-yl}-2-methylpiperidine
• 别名: 1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-azetidinyl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3896061
• LogD (pH = 7.4): 0.27582303
• Log P: 1.7158917
• 摩尔折射率: 90.9349 cm^3
• 极化性: 30.672943 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: 0.75
• LOG S: -0.75
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3