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

• ChemBase编号: 585607
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: n1(ncc(c1)CN1CC(C(=O)OCC)(CCOc2ccccc2)CCC1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)C(C)C)CCOc1ccccc1
• InChI: InChI=1S/C23H33N3O3/c1-4-28-22(27)23(12-14-29-21-9-6-5-7-10-21)11-8-13-25(18-23)16-20-15-24-26(17-20)19(2)3/h5-7,9-10,15,17,19H,4,8,11-14,16,18H2,1-3H3
• InChIKey: ZBXYMPOALNVEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-phenoxyethyl)-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-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1400453
• LogD (pH = 7.4): 2.9138255
• Log P: 3.7456617
• 摩尔折射率: 125.7077 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: 4.6
• LOG S: -4.11
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7