4-(1-benzoylpiperidin-3-yl)-5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidine

• ChemBase编号: 548660
• 分子式: C23H24N4OS
• 平均质量: 404.52786
• 单一同位素质量: 404.16708241
• SMILES: N1(C(=O)c2ccccc2)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCc2cccnc2)ncc1C)c1ccccc1
• InChI: InChI=1S/C23H24N4OS/c1-17-13-25-23(29-16-18-7-5-11-24-14-18)26-21(17)20-10-6-12-27(15-20)22(28)19-8-3-2-4-9-19/h2-5,7-9,11,13-14,20H,6,10,12,15-16H2,1H3
• InChIKey: HOUBUXKCVMFZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzoylpiperidin-3-yl)-5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 4-(1-benzoylpiperidin-3-yl)-5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidine
• 别名: 4-(1-benzoyl-3-piperidinyl)-5-methyl-2-[(3-pyridinylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.050216
• LogD (pH = 7.4): 4.127057
• Log P: 4.1281548
• 摩尔折射率: 118.0788 cm^3
• 极化性: 44.81967 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -6.3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5