N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-amine

• ChemBase编号: 426335
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: n1c(oc(c1CN1CC(Nc2cc3c(OCCO3)cc2)CCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)Nc1ccc2c(c1)OCCO2)c1cccs1
• InChI: InChI=1S/C22H25N3O3S/c1-15-18(24-22(28-15)21-5-3-11-29-21)14-25-8-2-4-17(13-25)23-16-6-7-19-20(12-16)27-10-9-26-19/h3,5-7,11-12,17,23H,2,4,8-10,13-14H2,1H3
• InChIKey: CSRBQAUBBXRRDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2329811
• LogD (pH = 7.4): 2.8568883
• Log P: 3.1926816
• 摩尔折射率: 124.3805 cm^3
• 极化性: 43.915043 Å^3
• 极化表面积: 59.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.35
• LOG S: -4.83
• 极化表面积: 59.76 Å^2
• 可自由旋转的化学键: 5