N-[(2-fluorophenyl)methyl]-3-[1-(4-oxo-4H-chromene-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 367925
• 分子式: C25H25FN2O4
• 平均质量: 436.4754032
• 单一同位素质量: 436.17983551
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(F)cccc3)CCC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C25H25FN2O4/c26-20-9-3-1-7-18(20)15-27-24(30)12-11-17-6-5-13-28(16-17)25(31)23-14-21(29)19-8-2-4-10-22(19)32-23/h1-4,7-10,14,17H,5-6,11-13,15-16H2,(H,27,30)
• InChIKey: HFZOTZYJGOGGKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-[1-(4-oxo-4H-chromene-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-[1-(4-oxochromene-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2-fluorobenzyl)-3-{1-[(4-oxo-4H-chromen-2-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.018798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0056593
• LogD (pH = 7.4): 3.0056596
• Log P: 3.0056596
• 摩尔折射率: 119.2379 cm^3
• 极化性: 44.98743 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 2.09
• LOG S: -5.46
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6