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

• ChemBase编号: 499636
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(cn(nc1)CC)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C20H35N5O2/c1-3-25-15-17(13-22-25)14-23-10-6-19(7-11-23)24-9-4-5-18(16-24)20(26)21-8-12-27-2/h13,15,18-19H,3-12,14,16H2,1-2H3,(H,21,26)
• InChIKey: TZWVFTYJYOMGRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.832024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0755324
• LogD (pH = 7.4): -2.3507428
• Log P: 0.32489276
• 摩尔折射率: 119.6941 cm^3
• 极化性: 41.857647 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: 0.25
• LOG S: -3.48
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8