ethyl 3-[(3-methoxyphenyl)methyl]-1-(prop-2-ene-1-sulfonyl)piperidine-3-carboxylate

• ChemBase编号: 750815
• 分子式: C19H27NO5S
• 平均质量: 381.48638
• 单一同位素质量: 381.16099397
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)N1CCCC(C1)(Cc1cccc(c1)OC)C(=O)OCC
• InChI: InChI=1S/C19H27NO5S/c1-4-12-26(22,23)20-11-7-10-19(15-20,18(21)25-5-2)14-16-8-6-9-17(13-16)24-3/h4,6,8-9,13H,1,5,7,10-12,14-15H2,2-3H3
• InChIKey: NEOCQCYMQIEOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(prop-2-ene-1-sulfonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(prop-2-ene-1-sulfonyl)piperidine-3-carboxylate
• 别名: ethyl 1-(allylsulfonyl)-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 3.77
• LOG S: -2.61
• 极化表面积: 72.91 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5039775
• LogD (pH = 7.4): 2.5039775
• Log P: 2.5039775
• 摩尔折射率: 100.5526 cm^3
• 极化性: 40.07209 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 8