1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperidin-4-amine

• ChemBase编号: 443494
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C18H24ClN3O/c1-13-17(12-22-9-7-16(8-10-22)21(2)3)20-18(23-13)14-5-4-6-15(19)11-14/h4-6,11,16H,7-10,12H2,1-3H3
• InChIKey: NZZVUJZTGFLOGQ-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}-N,N-dimethylpiperidin-4-amine
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperidin-4-amine
• 别名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.296615
• LogD (pH = 7.4): 0.15047784
• Log P: 2.7931883
• 摩尔折射率: 105.2951 cm^3
• 极化性: 37.266365 Å^3
• 极化表面积: 32.51 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: 0
• Log P: 3.49
• LOG S: -3.61
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4