1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 666040
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C21H37N5O2/c1-4-26-16-19(17(2)23-26)14-24-11-7-20(8-12-24)25-10-5-6-18(15-25)21(27)22-9-13-28-3/h16,18,20H,4-15H2,1-3H3,(H,22,27)
• InChIKey: JKCNWWDJVUYQCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.82803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1177707
• LogD (pH = 7.4): -2.2404053
• Log P: 0.45626295
• 摩尔折射率: 124.2856 cm^3
• 极化性: 43.618073 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.66
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8