N-({1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl}methyl)-4-fluorobenzamide

• ChemBase编号: 472929
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN5O2/c1-2-22-20-24-11-16(12-25-20)19(28)26-9-3-4-14(13-26)10-23-18(27)15-5-7-17(21)8-6-15/h5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,23,27)(H,22,24,25)
• InChIKey: OPGNLOOHIHFEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• IUPAC传统名: N-({1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• 别名: N-[(1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}piperidin-3-yl)methyl]-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.657032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3850706
• LogD (pH = 7.4): 1.3851571
• Log P: 1.3851582
• 摩尔折射率: 106.9142 cm^3
• 极化性: 38.667446 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.92
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6