(1r,4r)-4-[(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]cyclohexan-1-ol

• ChemBase编号: 623936
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N[C@@H]2CC[C@H](CC2)O)cc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O2/c21-15-4-1-13(2-5-15)11-19-24-20(27-25-19)14-3-10-18(22-12-14)23-16-6-8-17(26)9-7-16/h1-5,10,12,16-17,26H,6-9,11H2,(H,22,23)/t16-,17-
• InChIKey: INMKYZHYALBTEZ-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-[(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-[(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]cyclohexan-1-ol
• 别名: trans-4-({5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.256539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4958541
• LogD (pH = 7.4): 3.6107447
• Log P: 3.6124363
• 摩尔折射率: 112.3725 cm^3
• 极化性: 37.928543 Å^3
• 极化表面积: 84.07 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: 2
• Log P: 2.67
• LOG S: -5.65
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5