ethyl 1-(1H-indazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 792663
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C25H29N3O3/c1-2-31-24(30)25(14-8-11-19-9-4-3-5-10-19)15-17-28(18-16-25)23(29)22-20-12-6-7-13-21(20)26-27-22/h3-7,9-10,12-13H,2,8,11,14-18H2,1H3,(H,26,27)
• InChIKey: NMYSWGAMWMSCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-indazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-indazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-(1H-indazol-3-ylcarbonyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.198744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5794787
• LogD (pH = 7.4): 4.5788145
• Log P: 4.5794873
• 摩尔折射率: 120.8715 cm^3
• 极化性: 47.300674 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -6.75
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6