ethyl 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 649933
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)(CCOc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C24H35N3O3/c1-4-14-27-20(3)21(18-25-27)19-26-15-11-24(12-16-26,23(28)29-5-2)13-17-30-22-9-7-6-8-10-22/h6-10,18H,4-5,11-17,19H2,1-3H3
• InChIKey: FLSJERWRDXOSNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-methyl-1-propyl-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): 1.6263903
• LogD (pH = 7.4): 3.3552818
• Log P: 3.895263
• 摩尔折射率: 131.1166 cm^3
• 极化性: 46.430656 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.59
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7