ethyl 1-(3-acetyl-1H-pyrazole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 714495
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C23H29N3O4/c1-3-30-22(29)23(11-7-10-18-8-5-4-6-9-18)12-14-26(15-13-23)21(28)20-16-19(17(2)27)24-25-20/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H,24,25)
• InChIKey: PBBPQVDPYDXZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-acetyl-1H-pyrazole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-acetyl-2H-pyrazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3-acetyl-1H-pyrazol-5-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 7.8380623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.036317
• LogD (pH = 7.4): 2.9070756
• Log P: 3.038258
• 摩尔折射率: 114.8241 cm^3
• 极化性: 43.554413 Å^3
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.65
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 7