2-methyl-1-[1-(1-propyl-1H-pyrazole-5-carbonyl)azetidin-3-yl]piperidine

• ChemBase编号: 381332
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C16H26N4O/c1-3-9-20-15(7-8-17-20)16(21)18-11-14(12-18)19-10-5-4-6-13(19)2/h7-8,13-14H,3-6,9-12H2,1-2H3
• InChIKey: TVPZTGZPRMEDDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[1-(1-propyl-1H-pyrazole-5-carbonyl)azetidin-3-yl]piperidine
• IUPAC传统名: 2-methyl-1-[1-(2-propylpyrazole-3-carbonyl)azetidin-3-yl]piperidine
• 别名: 2-methyl-1-{1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]azetidin-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5610149
• LogD (pH = 7.4): 1.1588732
• Log P: 1.6722575
• 摩尔折射率: 95.2644 cm^3
• 极化性: 32.064636 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: 0.58
• LOG S: -1.81
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4