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

• ChemBase编号: 367791
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(C(=O)OCC)(CN(Cc2[nH]nc(c2)C)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1[nH]nc(c1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H29N3O3/c1-4-27-20(25)21(13-17-7-5-8-19(12-17)26-3)9-6-10-24(15-21)14-18-11-16(2)22-23-18/h5,7-8,11-12H,4,6,9-10,13-15H2,1-3H3,(H,22,23)
• InChIKey: MRRTUAUGELGGCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55488896
• LogD (pH = 7.4): 2.3136926
• Log P: 2.9786336
• 摩尔折射率: 106.1629 cm^3
• 极化性: 40.983772 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: 3.72
• LOG S: -3.2
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5