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

• ChemBase编号: 400248
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(nn(c1)C)C)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cn(nc1C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O3/c1-5-28-21(26)22(14-18-7-6-8-20(13-18)27-4)9-11-25(12-10-22)16-19-15-24(3)23-17(19)2/h6-8,13,15H,5,9-12,14,16H2,1-4H3
• InChIKey: SPUCHGISEIFVPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.666524
• LogD (pH = 7.4): 2.4147868
• Log P: 3.026401
• 摩尔折射率: 121.6554 cm^3
• 极化性: 42.74354 Å^3
• 极化表面积: 56.59 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: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.11
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5