1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(piperidin-1-yl)piperidine

• ChemBase编号: 353906
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(C(=O)N2CCC(N3CCCCC3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C18H30N4O/c1-3-9-22-15(2)17(14-19-22)18(23)21-12-7-16(8-13-21)20-10-5-4-6-11-20/h14,16H,3-13H2,1-2H3
• InChIKey: ZWWBBCNOUFCLCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(piperidin-1-yl)piperidine
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-(piperidin-1-yl)piperidine
• 别名: 1'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1,4'-bipiperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.16

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7402078
• LogD (pH = 7.4): -0.48785365
• Log P: 1.6551622
• 摩尔折射率: 105.8486 cm^3
• 极化性: 35.665794 Å^3
• 极化表面积: 41.37 Å^2