N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 661425
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: c1(NC(=O)N2CCN(CC3CN(CCC3)C)CC2)n(ncc1)C1CCCC1
• Canonical SMILES: CN1CCCC(C1)CN1CCN(CC1)C(=O)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C20H34N6O/c1-23-10-4-5-17(15-23)16-24-11-13-25(14-12-24)20(27)22-19-8-9-21-26(19)18-6-2-3-7-18/h8-9,17-18H,2-7,10-16H2,1H3,(H,22,27)
• InChIKey: YJCWYQQZGXWMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(2-cyclopentylpyrazol-3-yl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.207188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7457597
• LogD (pH = 7.4): -0.52209365
• Log P: 1.572699
• 摩尔折射率: 120.1814 cm^3
• 极化性: 41.56526 Å^3
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.42
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 4