N-[(5-methylfuran-2-yl)methyl]-3-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]propanamide

• ChemBase编号: 666844
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c12n(c(c(n1)C)CN1CC(CCC(=O)NCc3oc(cc3)C)CCC1)ccs2
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C21H28N4O2S/c1-15-5-7-18(27-15)12-22-20(26)8-6-17-4-3-9-24(13-17)14-19-16(2)23-21-25(19)10-11-28-21/h5,7,10-11,17H,3-4,6,8-9,12-14H2,1-2H3,(H,22,26)
• InChIKey: BFALRJVMXYFOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.842743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5283865
• LogD (pH = 7.4): 1.2412605
• Log P: 1.9712678
• 摩尔折射率: 122.8772 cm^3
• 极化性: 42.392776 Å^3
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.55
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 7