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

• ChemBase编号: 580421
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C22H29N3O3/c1-3-28-21(27)22(11-7-10-18-8-5-4-6-9-18)12-14-25(15-13-22)20(26)19-16-17(2)23-24-19/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H,23,24)
• InChIKey: FPYJOTQMCYGTEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.905184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7601638
• LogD (pH = 7.4): 3.7600384
• Log P: 3.7601707
• 摩尔折射率: 109.6935 cm^3
• 极化性: 41.55859 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: 3.19
• LOG S: -6.17
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6