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

• ChemBase编号: 673116
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: n1(ncc(c1)CN1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1)C(C)C
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C21H37N5O/c1-16(2)23-21(27)19-5-11-25(12-6-19)20-7-9-24(10-8-20)14-18-13-22-26(15-18)17(3)4/h13,15-17,19-20H,5-12,14H2,1-4H3,(H,23,27)
• InChIKey: PULXEAIFHRZWDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.994188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9110026
• LogD (pH = 7.4): -1.0231156
• Log P: 1.4059188
• 摩尔折射率: 122.3908 cm^3
• 极化性: 43.004787 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.88
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4