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

• ChemBase编号: 534568
• 分子式: C23H24F3N3O2
• 平均质量: 431.4507696
• 单一同位素质量: 431.18206168
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)C(c1ccccn1)O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O2/c1-15-20(28-22(31-15)17-5-7-18(8-6-17)23(24,25)26)14-29-12-9-16(10-13-29)21(30)19-4-2-3-11-27-19/h2-8,11,16,21,30H,9-10,12-14H2,1H3
• InChIKey: NWRTZBYKDZKCLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5538759
• LogD (pH = 7.4): 3.2385912
• Log P: 3.619075
• 摩尔折射率: 121.234 cm^3
• 极化性: 42.332687 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 2.76
• LOG S: -5.62
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5