N-methyl-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-amine

• ChemBase编号: 348894
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(C(=O)N2CCC(CC2)NC)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)NC
• InChI: InChI=1S/C13H22N4O/c1-3-4-11-9-12(16-15-11)13(18)17-7-5-10(14-2)6-8-17/h9-10,14H,3-8H2,1-2H3,(H,15,16)
• InChIKey: VFKYUQVAMZLWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-amine
• IUPAC传统名: N-methyl-1-(5-propyl-2H-pyrazole-3-carbonyl)piperidin-4-amine
• 别名: N-methyl-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.673838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8159254
• LogD (pH = 7.4): -2.357216
• Log P: -0.49992383
• 摩尔折射率: 72.4705 cm^3
• 极化性: 27.272163 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.02
• LOG S: -2.35
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4