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

• ChemBase编号: 609316
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)(CCOc1ccccc1)C(=O)OCC)C
• InChI: InChI=1S/C24H35N3O3/c1-4-14-27-19-21(20(3)25-27)18-26-15-11-24(12-16-26,23(28)29-5-2)13-17-30-22-9-7-6-8-10-22/h6-10,19H,4-5,11-18H2,1-3H3
• InChIKey: XTJOBTOVBUELIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3-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): 1.5867699
• LogD (pH = 7.4): 3.3085809
• Log P: 3.8270717
• 摩尔折射率: 130.5584 cm^3
• 极化性: 46.429188 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: -4.62
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7