N-({1-[4-(trifluoromethoxy)benzenesulfonyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 544602
• 分子式: C19H20F3N3O4S
• 平均质量: 443.4400096
• 单一同位素质量: 443.1126618
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cnccc2)CCC1)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)S(=O)(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C19H20F3N3O4S/c20-19(21,22)29-16-5-7-17(8-6-16)30(27,28)25-10-2-3-14(13-25)11-24-18(26)15-4-1-9-23-12-15/h1,4-9,12,14H,2-3,10-11,13H2,(H,24,26)
• InChIKey: JQFSXXKUFXHYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[4-(trifluoromethoxy)benzenesulfonyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[4-(trifluoromethoxy)benzenesulfonyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-[(1-{[4-(trifluoromethoxy)phenyl]sulfonyl}-3-piperidinyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6213188
• LogD (pH = 7.4): 2.6263592
• Log P: 2.626424
• 摩尔折射率: 99.138 cm^3
• 极化性: 39.405495 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.89
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5