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

• ChemBase编号: 771536
• 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)N1CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C22H29N3O3/c1-3-28-21(27)22(12-7-11-18-9-5-4-6-10-18)13-8-14-25(16-22)20(26)19-15-17(2)23-24-19/h4-6,9-10,15H,3,7-8,11-14,16H2,1-2H3,(H,23,24)
• InChIKey: QOMADPHUOPRLQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.900659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9160712
• LogD (pH = 7.4): 3.9159443
• Log P: 3.9160783
• 摩尔折射率: 109.5395 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: 4.17
• LOG S: -5.28
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6