4-(4-methoxyphenyl)-4-oxo-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}butanamide

• ChemBase编号: 496668
• 分子式: C22H24F3N3O3
• 平均质量: 435.4394696
• 单一同位素质量: 435.1769763
• SMILES: C(c1cnc(N2CC(NC(=O)CCC(=O)c3ccc(cc3)OC)CCC2)cc1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C22H24F3N3O3/c1-31-18-7-4-15(5-8-18)19(29)9-11-21(30)27-17-3-2-12-28(14-17)20-10-6-16(13-26-20)22(23,24)25/h4-8,10,13,17H,2-3,9,11-12,14H2,1H3,(H,27,30)
• InChIKey: VSRBRCBCRVBSLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-4-oxo-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}butanamide
• IUPAC传统名: 4-(4-methoxyphenyl)-4-oxo-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}butanamide
• 别名: 4-(4-methoxyphenyl)-4-oxo-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.665326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.056746
• LogD (pH = 7.4): 3.241775
• Log P: 3.244781
• 摩尔折射率: 110.3953 cm^3
• 极化性: 40.889393 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -6.02
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6