2-methyl-1-[1-(4-methyl-1H-imidazole-5-carbonyl)azetidin-3-yl]piperidine

• ChemBase编号: 573847
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)c(nc[nH]1)C
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C14H22N4O/c1-10-5-3-4-6-18(10)12-7-17(8-12)14(19)13-11(2)15-9-16-13/h9-10,12H,3-8H2,1-2H3,(H,15,16)
• InChIKey: TUWULIGTICUAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[1-(4-methyl-1H-imidazole-5-carbonyl)azetidin-3-yl]piperidine
• IUPAC传统名: 2-methyl-1-[1-(5-methyl-3H-imidazole-4-carbonyl)azetidin-3-yl]piperidine
• 别名: 2-methyl-1-{1-[(4-methyl-1H-imidazol-5-yl)carbonyl]azetidin-3-yl}piperidine

理论计算性质

JChem

• Acid pKa: 10.919757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9660614
• LogD (pH = 7.4): -0.1607235
• Log P: 0.37796733
• 摩尔折射率: 74.6347 cm^3
• 极化性: 28.396751 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.79
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2