2-fluoro-N-methyl-5-({[1-(oxan-4-yl)piperidin-4-yl]carbamoyl}amino)benzamide

• ChemBase编号: 580062
• 分子式: C19H27FN4O3
• 平均质量: 378.4410832
• 单一同位素质量: 378.20671896
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NC2CCN(CC2)C2CCOCC2)c1)F
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)NC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H27FN4O3/c1-21-18(25)16-12-14(2-3-17(16)20)23-19(26)22-13-4-8-24(9-5-13)15-6-10-27-11-7-15/h2-3,12-13,15H,4-11H2,1H3,(H,21,25)(H2,22,23,26)
• InChIKey: OKPMMTYEUCIZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-5-({[1-(oxan-4-yl)piperidin-4-yl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-fluoro-N-methyl-5-({[1-(oxan-4-yl)piperidin-4-yl]carbamoyl}amino)benzamide
• 别名: 2-fluoro-N-methyl-5-[({[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.750386
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0302002
• LogD (pH = 7.4): -1.62333
• Log P: 0.30609724
• 摩尔折射率: 102.6125 cm^3
• 极化性: 38.084515 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: 2.57
• LOG S: -4.15
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4