1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 489740
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1c(oc(c1CN1CC(N2CCCC2)CCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)N1CCCC1)c1cccs1
• InChI: InChI=1S/C18H25N3OS/c1-14-16(19-18(22-14)17-7-5-11-23-17)13-20-8-4-6-15(12-20)21-9-2-3-10-21/h5,7,11,15H,2-4,6,8-10,12-13H2,1H3
• InChIKey: MQZQIZZPONDXPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-(pyrrolidin-1-yl)piperidine
• 别名: 1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-(1-pyrrolidinyl)piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.23

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.61763775
• LogD (pH = 7.4): 0.6199085
• Log P: 2.829492
• 摩尔折射率: 104.7004 cm^3
• 极化性: 37.030033 Å^3
• 极化表面积: 32.51 Å^2