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

• ChemBase编号: 564283
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: n1c(oc(c1CN1CC(N(Cc2ccccc2)C)CCC1)C)c1sccc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1nc(oc1C)c1cccs1)Cc1ccccc1
• InChI: InChI=1S/C22H27N3OS/c1-17-20(23-22(26-17)21-11-7-13-27-21)16-25-12-6-10-19(15-25)24(2)14-18-8-4-3-5-9-18/h3-5,7-9,11,13,19H,6,10,12,14-16H2,1-2H3
• InChIKey: KHOPXJAHYACDRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-amine
• 别名: N-benzyl-N-methyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7606163
• LogD (pH = 7.4): 2.147153
• Log P: 4.1481676
• 摩尔折射率: 121.772 cm^3
• 极化性: 43.680992 Å^3
• 极化表面积: 32.51 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: 0
• Log P: 4.85
• LOG S: -2.98
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6