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

• ChemBase编号: 627085
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(cn(nc1)C)CN1CCC(C(=O)OCC)(CCc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnn(c1)C)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-3-26-20(25)21(10-9-18-7-5-4-6-8-18)11-13-24(14-12-21)17-19-15-22-23(2)16-19/h4-8,15-16H,3,9-14,17H2,1-2H3
• InChIKey: WDTOQCLLCZARFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2899288
• LogD (pH = 7.4): 3.0027714
• Log P: 3.4972708
• 摩尔折射率: 115.2017 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: 3.14
• LOG S: -3.97
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6