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

• ChemBase编号: 632673
• 分子式: C19H29NO5S2
• 平均质量: 415.56726
• 单一同位素质量: 415.14871503
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1ccc(s1)C)CC1CCCCO1
• InChI: InChI=1S/C19H29NO5S2/c1-3-24-18(21)19(14-16-6-4-5-13-25-16)9-11-20(12-10-19)27(22,23)17-8-7-15(2)26-17/h7-8,16H,3-6,9-14H2,1-2H3
• InChIKey: KXFQGBZLKLEXHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-methylthiophen-2-yl)sulfonyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-methylthiophen-2-ylsulfonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-methyl-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): 3.3119042
• LogD (pH = 7.4): 3.3119042
• Log P: 3.3119042
• 摩尔折射率: 104.825 cm^3
• 极化性: 41.911324 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: 3.39
• LOG S: -4.44
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4