N,N-diethyl-1-{4-[4-(oxane-4-amido)-1H-pyrazol-1-yl]benzoyl}piperidine-3-carboxamide

• ChemBase编号: 463856
• 分子式: C26H35N5O4
• 平均质量: 481.5872
• 单一同位素质量: 481.26890463
• SMILES: n1(ncc(c1)NC(=O)C1CCOCC1)c1ccc(C(=O)N2CC(C(=O)N(CC)CC)CCC2)cc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOCC1)CC
• InChI: InChI=1S/C26H35N5O4/c1-3-29(4-2)26(34)21-6-5-13-30(17-21)25(33)20-7-9-23(10-8-20)31-18-22(16-27-31)28-24(32)19-11-14-35-15-12-19/h7-10,16,18-19,21H,3-6,11-15,17H2,1-2H3,(H,28,32)
• InChIKey: PBDUDGRWZAODFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{4-[4-(oxane-4-amido)-1H-pyrazol-1-yl]benzoyl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{4-[4-(oxane-4-amido)pyrazol-1-yl]benzoyl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-(4-{4-[(tetrahydro-2H-pyran-4-ylcarbonyl)amino]-1H-pyrazol-1-yl}benzoyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.694852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5988069
• LogD (pH = 7.4): 1.5987954
• Log P: 1.5988164
• 摩尔折射率: 136.2459 cm^3
• 极化性: 51.361214 Å^3
• 极化表面积: 96.77 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: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -5.37
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5