2-methyl-1-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)azetidin-3-yl]piperidine

• ChemBase编号: 490298
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CC(C1)N1CCCCC1C)C
• InChI: InChI=1S/C17H28N4O/c1-4-8-20-12-16(14(3)18-20)17(22)19-10-15(11-19)21-9-6-5-7-13(21)2/h12-13,15H,4-11H2,1-3H3
• InChIKey: SIOVNFHQIJPLTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)azetidin-3-yl]piperidine
• IUPAC传统名: 2-methyl-1-[1-(3-methyl-1-propylpyrazole-4-carbonyl)azetidin-3-yl]piperidine
• 别名: 2-methyl-1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-azetidinyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3418272
• LogD (pH = 7.4): 1.3760227
• Log P: 1.8836266
• 摩尔折射率: 99.9784 cm^3
• 极化性: 33.823574 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.66
• LOG S: -2.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4