ethyl 4-(2-phenoxyethyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 833598
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: n1(ncc(c1)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C23H33N3O3/c1-4-28-22(27)23(12-15-29-21-8-6-5-7-9-21)10-13-25(14-11-23)17-20-16-24-26(18-20)19(2)3/h5-9,16,18-19H,4,10-15,17H2,1-3H3
• InChIKey: GNVCJSMYXZYMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1-isopropylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5870789
• LogD (pH = 7.4): 3.22912
• Log P: 3.5897543
• 摩尔折射率: 125.8617 cm^3
• 极化性: 44.667595 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.14
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7