N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-oxo-2H-chromene-3-carboxamide

• ChemBase编号: 486142
• 分子式: C22H21FN2O3
• 平均质量: 380.4121432
• 单一同位素质量: 380.15362076
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C22H21FN2O3/c23-19-9-3-1-7-16(19)13-25-11-5-8-17(14-25)24-21(26)18-12-15-6-2-4-10-20(15)28-22(18)27/h1-4,6-7,9-10,12,17H,5,8,11,13-14H2,(H,24,26)
• InChIKey: VPHLSBRXMIMQOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.415904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3443041
• LogD (pH = 7.4): 2.8866844
• Log P: 3.1387203
• 摩尔折射率: 104.4011 cm^3
• 极化性: 39.84766 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.79
• LOG S: -3.69
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4