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

• ChemBase编号: 606200
• 分子式: C18H23N3O3S2
• 平均质量: 393.52352
• 单一同位素质量: 393.11808361
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: CCc1ccc(s1)S(=O)(=O)N1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C18H23N3O3S2/c1-2-16-7-8-17(25-16)26(23,24)21-10-4-5-14(13-21)11-20-18(22)15-6-3-9-19-12-15/h3,6-9,12,14H,2,4-5,10-11,13H2,1H3,(H,20,22)
• InChIKey: NFDWXGGCAPNLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-ethylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(5-ethylthiophen-2-ylsulfonyl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: N-({1-[(5-ethyl-2-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): 2.2270746
• LogD (pH = 7.4): 2.232115
• Log P: 2.23218
• 摩尔折射率: 101.9137 cm^3
• 极化性: 39.793312 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.56
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4