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

• ChemBase编号: 389373
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: C1(CN(C(=O)CCc2cn(nc2)C)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1cnn(c1)C)CCc1ccccc1
• InChI: InChI=1S/C23H31N3O3/c1-3-29-22(28)23(14-12-19-8-5-4-6-9-19)13-7-15-26(18-23)21(27)11-10-20-16-24-25(2)17-20/h4-6,8-9,16-17H,3,7,10-15,18H2,1-2H3
• InChIKey: GBPFLFZQSDINBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(1-methylpyrazol-4-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4344046
• LogD (pH = 7.4): 3.4345067
• Log P: 3.434508
• 摩尔折射率: 124.0292 cm^3
• 极化性: 43.675438 Å^3
• 极化表面积: 64.43 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: 2.98
• LOG S: -4.86
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7