N-(4-fluoro-3-{[(2-methoxyethyl)(1-methylpiperidin-4-yl)carbamoyl]amino}phenyl)propanamide

• ChemBase编号: 725773
• 分子式: C19H29FN4O3
• 平均质量: 380.4569632
• 单一同位素质量: 380.22236903
• SMILES: C(=O)(Nc1cc(NC(=O)CC)ccc1F)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cc(ccc1F)NC(=O)CC)C1CCN(CC1)C
• InChI: InChI=1S/C19H29FN4O3/c1-4-18(25)21-14-5-6-16(20)17(13-14)22-19(26)24(11-12-27-3)15-7-9-23(2)10-8-15/h5-6,13,15H,4,7-12H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: NFEHXQCXIRRRRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-3-{[(2-methoxyethyl)(1-methylpiperidin-4-yl)carbamoyl]amino}phenyl)propanamide
• IUPAC传统名: N-(4-fluoro-3-{[(2-methoxyethyl)(1-methylpiperidin-4-yl)carbamoyl]amino}phenyl)propanamide
• 别名: N-[4-fluoro-3-({[(2-methoxyethyl)(1-methylpiperidin-4-yl)amino]carbonyl}amino)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.288242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.435408
• LogD (pH = 7.4): 0.32552487
• Log P: 1.3855416
• 摩尔折射率: 105.592 cm^3
• 极化性: 38.99657 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.54
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7