ethyl 1-[(5-chlorothiophen-2-yl)sulfonyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 533163
• 分子式: C18H26ClNO5S2
• 平均质量: 435.98574
• 单一同位素质量: 435.09409262
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1ccc(s1)Cl)CC1CCCCO1
• InChI: InChI=1S/C18H26ClNO5S2/c1-2-24-17(21)18(13-14-5-3-4-12-25-14)8-10-20(11-9-18)27(22,23)16-7-6-15(19)26-16/h6-7,14H,2-5,8-13H2,1H3
• InChIKey: OZVWUNXCUNFNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-chlorothiophen-2-yl)sulfonyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-chlorothiophen-2-ylsulfonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-chloro-2-thienyl)sulfonyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.436084
• LogD (pH = 7.4): 3.436084
• Log P: 3.436084
• 摩尔折射率: 103.7334 cm^3
• 极化性: 42.151222 Å^3
• 极化表面积: 72.91 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: 6
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.64
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4