ethyl 4-(3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamido)piperidine-1-carboxylate

• ChemBase编号: 424748
• 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)Cc1cc(ccc1)C)c1cc(C(=O)NC2CCN(C(=O)OCC)CC2)ccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cccc(c1)n1ncc(c1)NC(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C27H31N5O4/c1-3-36-27(35)31-12-10-22(11-13-31)30-26(34)21-8-5-9-24(16-21)32-18-23(17-28-32)29-25(33)15-20-7-4-6-19(2)14-20/h4-9,14,16-18,22H,3,10-13,15H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: ATHUJCJLOJNXGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamido)piperidine-1-carboxylate
• 别名: ethyl 4-{[3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzoyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.664968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9486425
• LogD (pH = 7.4): 2.9486294
• Log P: 2.9486518
• 摩尔折射率: 139.1154 cm^3
• 极化性: 52.388382 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.47
• LOG S: -8.53
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6