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

• ChemBase编号: 653692
• 分子式: C21H21F3N4O2
• 平均质量: 418.4122496
• 单一同位素质量: 418.16166059
• SMILES: n1c(noc1CN1CCC(C(c2ncccc2)O)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N4O2/c22-21(23,24)16-6-4-15(5-7-16)20-26-18(30-27-20)13-28-11-8-14(9-12-28)19(29)17-3-1-2-10-25-17/h1-7,10,14,19,29H,8-9,11-13H2
• InChIKey: PFOPZLIACQSDJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1071656
• LogD (pH = 7.4): 3.5522773
• Log P: 3.7211978
• 摩尔折射率: 116.1497 cm^3
• 极化性: 39.758667 Å^3
• 极化表面积: 75.28 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: 2.19
• LOG S: -4.69
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5