{[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl}[(5-methylpyrimidin-2-yl)methyl]amine

• ChemBase编号: 127378
• 分子式: C19H21ClF2N4O
• 平均质量: 394.8460464
• 单一同位素质量: 394.13719543
• SMILES: Cc1cnc(nc1)CNCC1(F)CCN(CC1)C(=O)c1cc(Cl)c(cc1)F
• Canonical SMILES: Cc1cnc(nc1)CNCC1(F)CCN(CC1)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3
• InChIKey: WAAXKNFGOFTGLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl}[(5-methylpyrimidin-2-yl)methyl]amine
• IUPAC传统名: {[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl}[(5-methylpyrimidin-2-yl)methyl]amine
• 别名: F-15,599

登记号

• CAS号: ?
• PubChem SID: 162221699
• PubChem CID: 11741361; ?
• 维基百科标题: F-15,599

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6023903
• LogD (pH = 7.4): 2.2927063
• Log P: 2.314905
• 摩尔折射率: 100.426 cm^3
• 极化性: 37.779205 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

药理学性质

• 给药途径: Oral
• 法定药品分级: Uncontrolled