N,N-dimethyl-3-[4-(methylsulfanyl)benzoyl]piperidine-1-sulfonamide

• ChemBase编号: 473121
• 分子式: C15H22N2O3S2
• 平均质量: 342.47678
• 单一同位素质量: 342.10718457
• SMILES: S(=O)(=O)(N1CC(C(=O)c2ccc(SC)cc2)CCC1)N(C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H22N2O3S2/c1-16(2)22(19,20)17-10-4-5-13(11-17)15(18)12-6-8-14(21-3)9-7-12/h6-9,13H,4-5,10-11H2,1-3H3
• InChIKey: OXXGKMSRQCPUBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(methylsulfanyl)benzoyl]piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-[4-(methylsulfanyl)benzoyl]piperidine-1-sulfonamide
• 别名: N,N-dimethyl-3-[4-(methylthio)benzoyl]-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 16.228601
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5148733
• LogD (pH = 7.4): 1.5148746
• Log P: 1.5148747
• 摩尔折射率: 91.2323 cm^3
• 极化性: 36.117466 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.95
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2