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

• ChemBase编号: 735357
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(CCCc3ccccc3)CCC2)n(ncc1)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C22H29N3O3/c1-3-28-21(27)22(13-7-11-18-9-5-4-6-10-18)14-8-16-25(17-22)20(26)19-12-15-23-24(19)2/h4-6,9-10,12,15H,3,7-8,11,13-14,16-17H2,1-2H3
• InChIKey: KMNWNDHBRAUGKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3743289
• LogD (pH = 7.4): 3.3743436
• Log P: 3.3743439
• 摩尔折射率: 119.8553 cm^3
• 极化性: 41.554264 Å^3
• 极化表面积: 64.43 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: 0
• Log P: 3.79
• LOG S: -4.58
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6