N-({1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 822256
• 分子式: C18H23N3O3S2
• 平均质量: 393.52352
• 单一同位素质量: 393.11808361
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)N1CCCC(C1)CNC(=O)c1cccnc1)C
• InChI: InChI=1S/C18H23N3O3S2/c1-13-9-17(14(2)25-13)26(23,24)21-8-4-5-15(12-21)10-20-18(22)16-6-3-7-19-11-16/h3,6-7,9,11,15H,4-5,8,10,12H2,1-2H3,(H,20,22)
• InChIKey: GDZXSFKCRDAFFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2,5-dimethylthiophen-3-ylsulfonyl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: N-({1-[(2,5-dimethyl-3-thienyl)sulfonyl]-3-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2623706
• LogD (pH = 7.4): 2.2674112
• Log P: 2.267476
• 摩尔折射率: 103.2861 cm^3
• 极化性: 39.708942 Å^3
• 极化表面积: 79.37 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: 1
• Log P: 2.65
• LOG S: -4.5
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4