N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 553259
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: c12n(cc(n1)CNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1)cc(s2)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C19H27N5O3S/c1-14-11-24-13-16(21-19(24)28-14)10-20-18(26)15-2-3-17(25)23(12-15)5-4-22-6-8-27-9-7-22/h11,13,15H,2-10,12H2,1H3,(H,20,26)
• InChIKey: UICHGWONXAOGBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.036074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94723475
• LogD (pH = 7.4): -0.07897439
• Log P: -0.04402433
• 摩尔折射率: 118.2551 cm^3
• 极化性: 40.923565 Å^3
• 极化表面积: 79.18 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -1.58
• 极化表面积: 79.18 Å^2