N-({1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide

• ChemBase编号: 486687
• 分子式: C23H23F3N4O2
• 平均质量: 444.4495296
• 单一同位素质量: 444.17731066
• SMILES: n1c(noc1CN1CC(CNC(=O)c2cc(C(F)(F)F)ccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H23F3N4O2/c24-23(25,26)19-10-4-9-18(12-19)22(31)27-13-16-6-5-11-30(14-16)15-20-28-21(29-32-20)17-7-2-1-3-8-17/h1-4,7-10,12,16H,5-6,11,13-15H2,(H,27,31)
• InChIKey: HOMDMBXAVGQCMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-({1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• 别名: N-({1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}methyl)-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.586365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6133995
• LogD (pH = 7.4): 4.1744137
• Log P: 4.4405513
• 摩尔折射率: 126.1439 cm^3
• 极化性: 42.85182 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.95
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6