4-{1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 770045
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H23N5OS/c25-19(16-13-21-18(22-14-16)15-2-1-5-20-12-15)24-6-3-17(4-7-24)23-8-10-26-11-9-23/h1-2,5,12-14,17H,3-4,6-11H2
• InChIKey: QWTLHGQNFKECKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1838105
• LogD (pH = 7.4): -0.3999019
• Log P: 0.7588581
• 摩尔折射率: 115.6595 cm^3
• 极化性: 40.462532 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.23
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3