ethyl 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 448593
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C1(C(=O)OCC)(CN(Cc2cn(nc2)C)CCC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)C)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-3-26-20(25)21(12-10-18-8-5-4-6-9-18)11-7-13-24(17-21)16-19-14-22-23(2)15-19/h4-6,8-9,14-15H,3,7,10-13,16-17H2,1-2H3
• InChIKey: QKUKCUJHQFEQNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.82292
• LogD (pH = 7.4): 2.5824711
• Log P: 3.6531785
• 摩尔折射率: 115.0477 cm^3
• 极化性: 40.309048 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 3.93
• LOG S: -3.91
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6