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

• ChemBase编号: 488635
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCC(N2CCC(C(=O)NC(C)C)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C21H35N5O2/c1-16(2)24-21(28)18-6-10-25(11-7-18)19-8-12-26(13-9-19)20(27)5-3-4-17-14-22-23-15-17/h14-16,18-19H,3-13H2,1-2H3,(H,22,23)(H,24,28)
• InChIKey: PEFZQMSKYLVTQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.309971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.574873
• LogD (pH = 7.4): -1.1179162
• Log P: 0.73475814
• 摩尔折射率: 111.5899 cm^3
• 极化性: 42.774944 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -3.02
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7