N-[1-(cyclohexylmethyl)piperidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 510444
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(n[nH]c(c1)C)C(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C17H28N4O/c1-13-10-16(20-19-13)17(22)18-15-8-5-9-21(12-15)11-14-6-3-2-4-7-14/h10,14-15H,2-9,11-12H2,1H3,(H,18,22)(H,19,20)
• InChIKey: DSCRQLYWLMBUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-5-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.011421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.66828746
• LogD (pH = 7.4): 0.922202
• Log P: 2.2246814
• 摩尔折射率: 89.4735 cm^3
• 极化性: 33.90939 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: 3.6
• LOG S: -4.24
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4