1-methanesulfonyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]piperidin-4-amine

• ChemBase编号: 517969
• 分子式: C13H23N3O2S2
• 平均质量: 317.47062
• 单一同位素质量: 317.12316899
• SMILES: S(=O)(=O)(N1CCC(CC1)N(CCc1c(ncs1)C)C)C
• Canonical SMILES: CN(C1CCN(CC1)S(=O)(=O)C)CCc1scnc1C
• InChI: InChI=1S/C13H23N3O2S2/c1-11-13(19-10-14-11)6-7-15(2)12-4-8-16(9-5-12)20(3,17)18/h10,12H,4-9H2,1-3H3
• InChIKey: VRAJQYCVSPGTMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-methanesulfonyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]piperidin-4-amine
• 别名: N-methyl-1-(methylsulfonyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4455318
• LogD (pH = 7.4): -2.0073454
• Log P: -0.12535457
• 摩尔折射率: 82.3734 cm^3
• 极化性: 32.508 Å^3

Provided by Chembridge

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.29