N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 751163
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: Cc1[nH]nc(c1CCNC(=O)C1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C19H32N4O/c1-15-17(16(2)22-21-15)9-12-20-18(24)19(10-5-3-6-11-19)23-13-7-4-8-14-23/h3-14H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: XERLVYJSNKRFSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-piperidin-1-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.044872
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6074186
• LogD (pH = 7.4): 0.9748967
• Log P: 2.61092
• 摩尔折射率: 98.7838 cm^3
• 极化性: 37.716927 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.13
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5