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

• ChemBase编号: 518341
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: C1(CN(C(=O)/C=C/c2cn(nc2)C)CCC1)(C(=O)OCC)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)/C=C/c1cnn(c1)C)CCOc1ccccc1
• InChI: InChI=1S/C23H29N3O4/c1-3-29-22(28)23(13-15-30-20-8-5-4-6-9-20)12-7-14-26(18-23)21(27)11-10-19-16-24-25(2)17-19/h4-6,8-11,16-17H,3,7,12-15,18H2,1-2H3/b11-10+
• InChIKey: HFAQEBNWJGTMIX-ZHACJKMWSA-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]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(2E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8340616
• LogD (pH = 7.4): 2.834131
• Log P: 2.834132
• 摩尔折射率: 126.6151 cm^3
• 极化性: 44.194283 Å^3
• 极化表面积: 73.66 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: 6
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.8
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7