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

• ChemBase编号: 680946
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C1(C(=O)OCC)(CN(Cc2cn(nc2)C(C)C)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)C(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H33N3O3/c1-5-29-22(27)23(13-19-8-6-9-21(12-19)28-4)10-7-11-25(17-23)15-20-14-24-26(16-20)18(2)3/h6,8-9,12,14,16,18H,5,7,10-11,13,15,17H2,1-4H3
• InChIKey: TXZRZMNDWSHJAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0809239
• LogD (pH = 7.4): 2.850877
• Log P: 3.8243215
• 摩尔折射率: 126.0773 cm^3
• 极化性: 44.664883 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: 4.3
• LOG S: -3.39
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5