3-methoxy-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 725877
• 分子式: C20H25N5O3S
• 平均质量: 415.5092
• 单一同位素质量: 415.16781069
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C20H25N5O3S/c1-13-23-25-12-15(22-20(25)29-13)11-21-19(26)14-4-5-17(18(10-14)27-3)28-16-6-8-24(2)9-7-16/h4-5,10,12,16H,6-9,11H2,1-3H3,(H,21,26)
• InChIKey: YYYDVQLYBDAJHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-methoxy-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: 3-methoxy-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-4-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.466397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3344154
• LogD (pH = 7.4): 0.42681804
• Log P: 1.4974868
• 摩尔折射率: 132.4928 cm^3
• 极化性: 42.219162 Å^3
• 极化表面积: 80.99 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: 7
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.4
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 5