N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-amine

• ChemBase编号: 438921
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H22N4O3S/c1-13-18(24-7-10-28-20(24)21-13)19(25)23-6-2-3-15(12-23)22-14-4-5-16-17(11-14)27-9-8-26-16/h4-5,7,10-11,15,22H,2-3,6,8-9,12H2,1H3
• InChIKey: QKPGGVYCGFVMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2217654
• LogD (pH = 7.4): 1.393125
• Log P: 1.3958105
• 摩尔折射率: 119.3046 cm^3
• 极化性: 40.158215 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.31
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 3