ethyl 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 325988
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cc(nn1C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H29N3O4/c1-5-29-21(27)22(15-17-6-8-18(28-4)9-7-17)10-12-25(13-11-22)20(26)19-14-16(2)23-24(19)3/h6-9,14H,5,10-13,15H2,1-4H3
• InChIKey: XNOXBERJLAQQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3028774
• LogD (pH = 7.4): 2.3029964
• Log P: 2.3029978
• 摩尔折射率: 121.862 cm^3
• 极化性: 42.241535 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.88
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4