2,5-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]thiophene-3-sulfonamide

• ChemBase编号: 408817
• 分子式: C17H23N3O2S2
• 平均质量: 365.51342
• 单一同位素质量: 365.12316899
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)NC1CCCN(C1)Cc1ccccn1)C
• InChI: InChI=1S/C17H23N3O2S2/c1-13-10-17(14(2)23-13)24(21,22)19-16-7-5-9-20(12-16)11-15-6-3-4-8-18-15/h3-4,6,8,10,16,19H,5,7,9,11-12H2,1-2H3
• InChIKey: IHXNKOLCTCDVRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]thiophene-3-sulfonamide
• IUPAC传统名: 2,5-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]thiophene-3-sulfonamide
• 别名: 2,5-dimethyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.852619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4063857
• LogD (pH = 7.4): 2.9328818
• Log P: 2.947598
• 摩尔折射率: 97.4948 cm^3
• 极化性: 38.353207 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.2
• LOG S: -1.44
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4