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

• ChemBase编号: 403880
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C23H33N3O3/c1-4-26-18-20(19(3)24-26)17-25-14-11-23(12-15-25,22(27)28-5-2)13-16-29-21-9-7-6-8-10-21/h6-10,18H,4-5,11-17H2,1-3H3
• InChIKey: PHFPLVMYNKNHMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1-ethyl-3-methyl-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): 1.0640529
• LogD (pH = 7.4): 2.785915
• Log P: 3.3045495
• 摩尔折射率: 126.0344 cm^3
• 极化性: 44.58744 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: 3.72
• LOG S: -4.17
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7