ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 639008
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1)C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1c(C)nn(c1C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H35N3O3/c1-5-32-25(31)26(16-9-13-22-11-7-6-8-12-22)17-10-18-29(19-26)24(30)15-14-23-20(2)27-28(4)21(23)3/h6-9,11-13H,5,10,14-19H2,1-4H3/b13-9+
• InChIKey: UVFATUCMNPOTRW-UKTHLTGXSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-[3-(trimethylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-[(2E)-3-phenyl-2-propen-1-yl]-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9282663
• LogD (pH = 7.4): 3.9307547
• Log P: 3.9307866
• 摩尔折射率: 139.488 cm^3
• 极化性: 48.872143 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: 3.64
• LOG S: -5.92
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7