ethyl 4-(cyclopropylmethyl)-1-[(E)-2-phenylethenesulfonyl]piperidine-4-carboxylate

• ChemBase编号: 500327
• 分子式: C20H27NO4S
• 平均质量: 377.49768
• 单一同位素质量: 377.16607935
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(CC2CC2)CC1)/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)/C=C/c1ccccc1)CC1CC1
• InChI: InChI=1S/C20H27NO4S/c1-2-25-19(22)20(16-18-8-9-18)11-13-21(14-12-20)26(23,24)15-10-17-6-4-3-5-7-17/h3-7,10,15,18H,2,8-9,11-14,16H2,1H3/b15-10+
• InChIKey: XSXGYSDGTKKPNB-XNTDXEJSSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-[(E)-2-phenylethenesulfonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-[(E)-2-phenylethenesulfonyl]piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-{[(E)-2-phenylvinyl]sulfonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.091847
• LogD (pH = 7.4): 3.091847
• Log P: 3.091847
• 摩尔折射率: 102.1348 cm^3
• 极化性: 40.563316 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.57
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5