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

• ChemBase编号: 316490
• 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)NC
• Canonical SMILES: CNC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-12-16(11-24-8-6-15(22-2)7-9-24)23-17(25-12)13-4-3-5-14(10-13)18(19,20)21/h3-5,10,15,22H,6-9,11H2,1-2H3
• InChIKey: SIJHKVBGZJDMDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3318081
• LogD (pH = 7.4): -0.25330827
• Log P: 2.683944
• 摩尔折射率: 101.1693 cm^3
• 极化性: 34.545338 Å^3
• 极化表面积: 41.3 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: 3.25
• LOG S: -3.54
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 4