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

• ChemBase编号: 833569
• 分子式: C20H31NO5S2
• 平均质量: 429.59384
• 单一同位素质量: 429.1643651
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1ccc(s1)CC)CC1CCCCO1
• InChI: InChI=1S/C20H31NO5S2/c1-3-17-8-9-18(27-17)28(23,24)21-12-10-20(11-13-21,19(22)25-4-2)15-16-7-5-6-14-26-16/h8-9,16H,3-7,10-15H2,1-2H3
• InChIKey: DQTGFPRWRVCAJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-ethylthiophen-2-yl)sulfonyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-ethylthiophen-2-ylsulfonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-ethyl-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): 3.7564728
• LogD (pH = 7.4): 3.7564728
• Log P: 3.7564728
• 摩尔折射率: 109.349 cm^3
• 极化性: 43.741947 Å^3
• 极化表面积: 72.91 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: 6
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.83
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4