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

• ChemBase编号: 533020
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2n[nH]cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1n[nH]cc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H27N3O3/c1-3-26-19(24)20(14-16-5-4-6-18(13-16)25-2)8-11-23(12-9-20)15-17-7-10-21-22-17/h4-7,10,13H,3,8-9,11-12,14-15H2,1-2H3,(H,21,22)
• InChIKey: HGZBFLNDNWVBHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1909685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.478118
• LogD (pH = 7.4): 2.7429843
• Log P: 2.8528268
• 摩尔折射率: 101.3257 cm^3
• 极化性: 39.223255 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: 2.66
• LOG S: -2.61
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5