ethyl 1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 647265
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(cc3)OC)CC2)cn(nc1)CC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cnn(c1)CC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H29N3O4/c1-4-25-16-18(15-23-25)20(26)24-12-10-22(11-13-24,21(27)29-5-2)14-17-6-8-19(28-3)9-7-17/h6-9,15-16H,4-5,10-14H2,1-3H3
• InChIKey: SJJQTUFBNOGKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1-ethylpyrazole-4-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(1-ethyl-1H-pyrazol-4-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): 2.6084218
• LogD (pH = 7.4): 2.6084344
• Log P: 2.6084347
• 摩尔折射率: 122.1416 cm^3
• 极化性: 42.318306 Å^3
• 极化表面积: 73.66 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: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.66
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4