ethyl 4-{4-[4-(2,4-dimethylbenzamido)-1H-pyrazol-1-yl]benzamido}piperidine-1-carboxylate

• ChemBase编号: 407985
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)NC2CCN(C(=O)OCC)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C27H31N5O4/c1-4-36-27(35)31-13-11-21(12-14-31)29-25(33)20-6-8-23(9-7-20)32-17-22(16-28-32)30-26(34)24-10-5-18(2)15-19(24)3/h5-10,15-17,21H,4,11-14H2,1-3H3,(H,29,33)(H,30,34)
• InChIKey: FKSYPJZVCWUYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-[4-(2,4-dimethylbenzamido)-1H-pyrazol-1-yl]benzamido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{4-[4-(2,4-dimethylbenzamido)pyrazol-1-yl]benzamido}piperidine-1-carboxylate
• 别名: ethyl 4-[(4-{4-[(2,4-dimethylbenzoyl)amino]-1H-pyrazol-1-yl}benzoyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.606537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4818988
• LogD (pH = 7.4): 3.4819076
• Log P: 3.4819078
• 摩尔折射率: 140.1052 cm^3
• 极化性: 52.289997 Å^3
• 极化表面积: 105.56 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: 2
• Log P: 3.58
• LOG S: -8.48
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5