ethyl 4-(cyclopropylmethyl)-1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidine-4-carboxylate

• ChemBase编号: 745339
• 分子式: C18H27NO4S2
• 平均质量: 385.54128
• 单一同位素质量: 385.13815035
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cc(sc1C)C)CC1CC1
• InChI: InChI=1S/C18H27NO4S2/c1-4-23-17(20)18(12-15-5-6-15)7-9-19(10-8-18)25(21,22)16-11-13(2)24-14(16)3/h11,15H,4-10,12H2,1-3H3
• InChIKey: PEZXWSCBZIBNNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-(2,5-dimethylthiophen-3-ylsulfonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[(2,5-dimethyl-3-thienyl)sulfonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9430497
• LogD (pH = 7.4): 3.9430497
• Log P: 3.9430497
• 摩尔折射率: 99.5767 cm^3
• 极化性: 39.26648 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.37
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4