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

• ChemBase编号: 477936
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(ncc(s1)CN1CC(N2C(=O)CCC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C17H26N4O2S/c22-16-4-2-6-21(16)14-3-1-5-19(12-14)13-15-11-18-17(24-15)20-7-9-23-10-8-20/h11,14H,1-10,12-13H2
• InChIKey: WKWIHVVLWBMGAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.89626133
• LogD (pH = 7.4): 0.78762835
• Log P: 1.2177745
• 摩尔折射率: 94.9664 cm^3
• 极化性: 36.298134 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.44
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4