4-(pyrrolidine-1-carbonyl)-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase编号: 546910
• 分子式: C21H25F3N4O2
• 平均质量: 422.4440096
• 单一同位素质量: 422.19296072
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N4O2/c22-21(23,24)17-5-3-4-15(12-17)13-18-25-19(30-26-18)14-27-10-6-16(7-11-27)20(29)28-8-1-2-9-28/h3-5,12,16H,1-2,6-11,13-14H2
• InChIKey: WBJCJOPRGIZZMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidine-1-carbonyl)-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-(pyrrolidine-1-carbonyl)-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 4-(1-pyrrolidinylcarbonyl)-1-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.897094
• LogD (pH = 7.4): 3.1067345
• Log P: 3.2007802
• 摩尔折射率: 107.4023 cm^3
• 极化性: 39.446095 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.44
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5