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

• ChemBase编号: 674915
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(C(=O)NC2CN(CC3CCCCC3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C17H28N4O/c1-20-16(9-10-18-20)17(22)19-15-8-5-11-21(13-15)12-14-6-3-2-4-7-14/h9-10,14-15H,2-8,11-13H2,1H3,(H,19,22)
• InChIKey: RUVITJAGQBFJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-methylpyrazole-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.534026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.243052
• LogD (pH = 7.4): 0.313661
• Log P: 1.9939157
• 摩尔折射率: 99.7893 cm^3
• 极化性: 33.90508 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.73
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4