ethyl 4-[(3-methoxyphenyl)methyl]-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 853373
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: n1(ncc(c1)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnn(c1)C(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H33N3O3/c1-5-29-22(27)23(14-19-7-6-8-21(13-19)28-4)9-11-25(12-10-23)16-20-15-24-26(17-20)18(2)3/h6-8,13,15,17-18H,5,9-12,14,16H2,1-4H3
• InChIKey: ZXQPUXFHJQVSOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1-isopropylpyrazol-4-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5851882
• LogD (pH = 7.4): 3.2583187
• Log P: 3.6684139
• 摩尔折射率: 126.2313 cm^3
• 极化性: 44.664886 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.67
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5