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

• ChemBase编号: 833268
• 分子式: C17H23N3O2S2
• 平均质量: 365.51342
• 单一同位素质量: 365.12316899
• SMILES: S(=O)(=O)(N1CCC(N(Cc2nc(sc2)c2ccccc2)C)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)S(=O)(=O)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H23N3O2S2/c1-19(16-8-10-20(11-9-16)24(2,21)22)12-15-13-23-17(18-15)14-6-4-3-5-7-14/h3-7,13,16H,8-12H2,1-2H3
• InChIKey: KERSTUAOKCTHTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.89387107
• LogD (pH = 7.4): 0.84694767
• Log P: 1.4284167
• 摩尔折射率: 107.7118 cm^3
• 极化性: 39.217747 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.5
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4