2-methanesulfonyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 857787
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: S(=O)(=O)(CC(=O)N1CC(OCc2cnccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CS(=O)(=O)C
• InChI: InChI=1S/C14H20N2O4S/c1-21(18,19)11-14(17)16-7-3-5-13(9-16)20-10-12-4-2-6-15-8-12/h2,4,6,8,13H,3,5,7,9-11H2,1H3
• InChIKey: BXKVEGOQZZFJSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-methanesulfonyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-[({1-[(methylsulfonyl)acetyl]piperidin-3-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.543002
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.86116254
• LogD (pH = 7.4): -0.831581
• Log P: -0.80062157
• 摩尔折射率: 78.6946 cm^3
• 极化性: 31.40565 Å^3
• 极化表面积: 76.57 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.08
• 极化表面积: 76.57 Å^2
• 可自由旋转的化学键: 5