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

• ChemBase编号: 373701
• 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(Cc2cn(nc2)C)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H29N3O3/c1-4-27-20(25)21(12-17-7-5-8-19(11-17)26-3)9-6-10-24(16-21)15-18-13-22-23(2)14-18/h5,7-8,11,13-14H,4,6,9-10,12,15-16H2,1-3H3
• InChIKey: RHRFWZJUTOJPCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23982547
• LogD (pH = 7.4): 2.0022683
• Log P: 3.0509384
• 摩尔折射率: 116.9099 cm^3
• 极化性: 40.982586 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: 3.47
• LOG S: -2.34
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5