ethyl 1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 504625
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: n1n(cc(/C=C/C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)c1)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C24H31N3O3/c1-3-30-23(29)24(13-7-10-20-8-5-4-6-9-20)14-16-27(17-15-24)22(28)12-11-21-18-25-26(2)19-21/h4-6,8-9,11-12,18-19H,3,7,10,13-17H2,1-2H3/b12-11+
• InChIKey: PYBUGROAMIDFIO-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• LOG S: -6.42
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 3.39

JChem

• 摩尔折射率: 129.8775 cm^3
• 极化性: 45.27346 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8036227
• LogD (pH = 7.4): 3.8036919
• Log P: 3.8036928