ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 501616
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: n1(ncc(c1)CN1CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)C(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-4-29-23(28)24(13-8-12-21-10-6-5-7-11-21)14-9-15-26(19-24)17-22-16-25-27(18-22)20(2)3/h5-8,10-12,16,18,20H,4,9,13-15,17,19H2,1-3H3/b12-8+
• InChIKey: CGJMDQWDEZNYFH-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(1-isopropylpyrazol-4-yl)methyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.823933
• LogD (pH = 7.4): 3.5916276
• Log P: 4.5919085
• 摩尔折射率: 129.9327 cm^3
• 极化性: 45.675587 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.99
• LOG S: -4.79
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6