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

• ChemBase编号: 654371
• 分子式: C20H31NO5S2
• 平均质量: 429.59384
• 单一同位素质量: 429.1643651
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cc(sc1C)C)CC1CCCCO1
• InChI: InChI=1S/C20H31NO5S2/c1-4-25-19(22)20(14-17-7-5-6-12-26-17)8-10-21(11-9-20)28(23,24)18-13-15(2)27-16(18)3/h13,17H,4-12,14H2,1-3H3
• InChIKey: YYKKHJFYZJPJNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.89
• LOG S: -4.54
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 110.7214 cm^3
• 极化性: 43.65782 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.791769
• LogD (pH = 7.4): 3.791769
• Log P: 3.791769