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

• ChemBase编号: 861277
• 分子式: C22H22F3N3O
• 平均质量: 401.4247896
• 单一同位素质量: 401.171497
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1ccccn1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O/c1-15-19(14-28-13-5-3-7-20(28)18-6-2-4-12-26-18)27-21(29-15)16-8-10-17(11-9-16)22(23,24)25/h2,4,6,8-12,20H,3,5,7,13-14H2,1H3
• InChIKey: ACNFCNZPLUGGOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4631023
• LogD (pH = 7.4): 4.6111417
• Log P: 4.690781
• 摩尔折射率: 114.8337 cm^3
• 极化性: 39.841293 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.62
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4