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

• ChemBase编号: 600292
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-12-16(11-24-7-5-13(10-22)6-8-24)23-17(25-12)14-3-2-4-15(9-14)18(19,20)21/h2-4,9,13H,5-8,10-11,22H2,1H3
• InChIKey: KJQMVUBJGIWHPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.888735
• LogD (pH = 7.4): -0.7033389
• Log P: 2.7119644
• 摩尔折射率: 101.2127 cm^3
• 极化性: 34.545338 Å^3
• 极化表面积: 55.29 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: 1
• Log P: 3.29
• LOG S: -3.58
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 4