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

• ChemBase编号: 419922
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: c12n(c(c(n1)C)CN1CC(CNC(=O)c3cc4c(OCO4)cc3)CCC1)ccs2
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C21H24N4O3S/c1-14-17(25-7-8-29-21(25)23-14)12-24-6-2-3-15(11-24)10-22-20(26)16-4-5-18-19(9-16)28-13-27-18/h4-5,7-9,15H,2-3,6,10-13H2,1H3,(H,22,26)
• InChIKey: WSWIGVMBFVSGSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.616134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5372414
• LogD (pH = 7.4): 1.2075315
• Log P: 1.7956086
• 摩尔折射率: 122.5063 cm^3
• 极化性: 42.350048 Å^3
• 极化表面积: 68.1 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: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.04
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5