ethyl 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 586389
• 分子式: C19H30N2O6S
• 平均质量: 414.5163
• 单一同位素质量: 414.18245769
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1c(C)noc1C)CC1CCCCO1
• InChI: InChI=1S/C19H30N2O6S/c1-4-25-18(22)19(13-16-7-5-6-12-26-16)8-10-21(11-9-19)28(23,24)17-14(2)20-27-15(17)3/h16H,4-13H2,1-3H3
• InChIKey: XUJIETYOGRJKRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4150802
• LogD (pH = 7.4): 1.4150823
• Log P: 1.4150823
• 摩尔折射率: 104.6862 cm^3
• 极化性: 41.034874 Å^3
• 极化表面积: 98.94 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: 8
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.12
• 极化表面积: 98.94 Å^2
• 可自由旋转的化学键: 4