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

• ChemBase编号: 663980
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(C(=O)OCC)(CN(Cc2n[nH]cc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1n[nH]cc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H27N3O3/c1-3-26-19(24)20(13-16-6-4-7-18(12-16)25-2)9-5-11-23(15-20)14-17-8-10-21-22-17/h4,6-8,10,12H,3,5,9,11,13-15H2,1-2H3,(H,21,22)
• InChIKey: CGIUYHCZVOBCSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.45
• LOG S: -2.25
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.9421417
• LogD (pH = 7.4): 2.6091876
• Log P: 3.0087342
• 摩尔折射率: 101.1717 cm^3
• 极化性: 39.223248 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
• Acid pKa: 14.190962
• 质子受体: 4
• 质子供体: 1