4-(5-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 659354
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(ncc(s1)CN1CC(c2ncncc2)CCC1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(s1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C17H23N5OS/c1-2-14(16-3-4-18-13-20-16)11-21(5-1)12-15-10-19-17(24-15)22-6-8-23-9-7-22/h3-4,10,13-14H,1-2,5-9,11-12H2
• InChIKey: JAKAGBOQRKWMKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.67882705
• LogD (pH = 7.4): 1.0945874
• Log P: 1.9131377
• 摩尔折射率: 95.4676 cm^3
• 极化性: 36.15818 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: -0.76
• LOG S: -0.06
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4