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

• ChemBase编号: 703652
• 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)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C16H26N4O/c1-3-6-13-9-15(18-17-13)16(21)19-10-14(11-19)20-8-5-4-7-12(20)2/h9,12,14H,3-8,10-11H2,1-2H3,(H,17,18)
• InChIKey: LITKJPOEOUVBDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.770419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2921041
• LogD (pH = 7.4): 1.4272465
• Log P: 1.9457258
• 摩尔折射率: 84.5952 cm^3
• 极化性: 32.064938 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.19
• LOG S: -2.33
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4