1-methyl-5-{2-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}piperidin-2-one

• ChemBase编号: 600289
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(c2n(C3CN(C(=O)CC3)C)ccn2)sc(nc1)N1CCOCC1
• Canonical SMILES: O=C1CCC(CN1C)n1ccnc1c1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C16H21N5O2S/c1-19-11-12(2-3-14(19)22)21-5-4-17-15(21)13-10-18-16(24-13)20-6-8-23-9-7-20/h4-5,10,12H,2-3,6-9,11H2,1H3
• InChIKey: WGUWHUZCWNPRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{2-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}piperidin-2-one
• IUPAC传统名: 1-methyl-5-{2-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]imidazol-1-yl}piperidin-2-one
• 别名: 1-methyl-5-[2-(2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-imidazol-1-yl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6674986
• LogD (pH = 7.4): 0.8615184
• Log P: 0.8648233
• 摩尔折射率: 101.8358 cm^3
• 极化性: 35.24176 Å^3
• 极化表面积: 63.49 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: 4
• 质子供体: 0
• Log P: -1.34
• LOG S: -1.9
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3