N-(2-fluoro-4-methylphenyl)-2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}acetamide

• ChemBase编号: 526397
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCC(=O)Nc1ccc(cc1F)C
• InChI: InChI=1S/C18H22FN5O2/c1-12-4-5-15(14(19)9-12)22-17(26)10-21-18-20-7-6-16(23-18)24-8-2-3-13(25)11-24/h4-7,9,13,25H,2-3,8,10-11H2,1H3,(H,22,26)(H,20,21,23)
• InChIKey: QBDVXVGSMYMTFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}acetamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}acetamide
• 别名: N-(2-fluoro-4-methylphenyl)-2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.660028
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0469303
• LogD (pH = 7.4): 2.1066337
• Log P: 2.247672
• 摩尔折射率: 100.7272 cm^3
• 极化性: 35.87579 Å^3
• 极化表面积: 90.38 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: 3
• Log P: 2.2
• LOG S: -3.7
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 5