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

• ChemBase编号: 588965
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: n1c(oc(c1CN1CC(Nc2ccc(cc2)OC)CCC1)C)c1sccc1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C21H25N3O2S/c1-15-19(23-21(26-15)20-6-4-12-27-20)14-24-11-3-5-17(13-24)22-16-7-9-18(25-2)10-8-16/h4,6-10,12,17,22H,3,5,11,13-14H2,1-2H3
• InChIKey: IDFYCVBXVHDPGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.472164
• LogD (pH = 7.4): 3.1333437
• Log P: 3.5218778
• 摩尔折射率: 119.8863 cm^3
• 极化性: 42.117638 Å^3
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.56
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 5