ethyl 4-[(3-methoxyphenyl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 554947
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1([nH]nc(c1)C)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1[nH]nc(c1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H29N3O3/c1-4-27-20(25)21(14-17-6-5-7-19(13-17)26-3)8-10-24(11-9-21)15-18-12-16(2)22-23-18/h5-7,12-13H,4,8-11,14-15H2,1-3H3,(H,22,23)
• InChIKey: WAXGYRHFSWSLCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.085185
• LogD (pH = 7.4): 2.5957766
• Log P: 2.8227262
• 摩尔折射率: 106.3169 cm^3
• 极化性: 40.98378 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.93
• LOG S: -3.27
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5