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

• ChemBase编号: 790016
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C17H22ClN3O/c1-12-16(11-21-7-5-13(10-19)6-8-21)20-17(22-12)14-3-2-4-15(18)9-14/h2-4,9,13H,5-8,10-11,19H2,1H3
• InChIKey: FYXFNTKLWYMCTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methanamine
• IUPAC传统名: (1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methanamine
• 别名: 1-(1-{[2-(3-chlorophenyl)-5-methyl-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): -3.1619425
• LogD (pH = 7.4): -0.97657186
• Log P: 2.4381607
• 摩尔折射率: 100.0438 cm^3
• 极化性: 35.423733 Å^3
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.11
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 4