methyl 4-{[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 540178
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(c(c[nH]n1)CN(CC1(N2CCCCC2)CCCCC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C19H32N4O2/c1-22(14-16-13-20-21-17(16)18(24)25-2)15-19(9-5-3-6-10-19)23-11-7-4-8-12-23/h13H,3-12,14-15H2,1-2H3,(H,20,21)
• InChIKey: YAGOBMSPRCBFRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-[(methyl{[1-(1-piperidinyl)cyclohexyl]methyl}amino)methyl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.675361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5351841
• LogD (pH = 7.4): 0.12739718
• Log P: 2.0687134
• 摩尔折射率: 101.0063 cm^3
• 极化性: 38.94492 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.31
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7