ethyl 1-(5-methyl-1H-indazole-3-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 333170
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C25H29N3O4/c1-3-31-24(30)25(13-16-32-19-7-5-4-6-8-19)11-14-28(15-12-25)23(29)22-20-17-18(2)9-10-21(20)26-27-22/h4-10,17H,3,11-16H2,1-2H3,(H,26,27)
• InChIKey: UAASOARIJLAULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5-methyl-1H-indazole-3-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-methyl-1H-indazole-3-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-methyl-1H-indazol-3-yl)carbonyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.389412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9674346
• LogD (pH = 7.4): 3.9670064
• Log P: 3.9674404
• 摩尔折射率: 122.8043 cm^3
• 极化性: 47.970238 Å^3
• 极化表面积: 84.52 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: 5
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.94
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6