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

• ChemBase编号: 626020
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: n1(ncc(c1)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)C(C)C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C21H37N5O2/c1-17(2)26-15-18(13-23-26)14-24-10-6-20(7-11-24)25-9-4-5-19(16-25)21(27)22-8-12-28-3/h13,15,17,19-20H,4-12,14,16H2,1-3H3,(H,22,27)
• InChIKey: FNWAGYWRMCWWTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.831755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6066842
• LogD (pH = 7.4): -1.9283333
• Log P: 0.7414678
• 摩尔折射率: 124.1129 cm^3
• 极化性: 43.697723 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: 0.6
• LOG S: -2.57
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8