N,N-dimethyl-3-[methyl(2-phenylethyl)amino]piperidine-1-sulfonamide

• ChemBase编号: 603474
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: S(=O)(=O)(N1CC(N(CCc2ccccc2)C)CCC1)N(C)C
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C16H27N3O2S/c1-17(2)22(20,21)19-12-7-10-16(14-19)18(3)13-11-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3
• InChIKey: CYDWSHFDWGJCFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[methyl(2-phenylethyl)amino]piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-[methyl(2-phenylethyl)amino]piperidine-1-sulfonamide
• 别名: N,N-dimethyl-3-[methyl(2-phenylethyl)amino]-1-piperidinesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2224439
• LogD (pH = 7.4): 0.5516163
• Log P: 1.4007437
• 摩尔折射率: 91.0263 cm^3
• 极化性: 36.298935 Å^3
• 极化表面积: 43.86 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.85
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4