2-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4H-chromen-4-one

• ChemBase编号: 609155
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C)CCC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C19H19N3O3/c1-21-10-8-20-18(21)13-5-4-9-22(12-13)19(24)17-11-15(23)14-6-2-3-7-16(14)25-17/h2-3,6-8,10-11,13H,4-5,9,12H2,1H3
• InChIKey: XNKWYSPFJXXEDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4H-chromen-4-one
• IUPAC传统名: 2-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]chromen-4-one
• 别名: 2-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.108104
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90901506
• LogD (pH = 7.4): 1.5606126
• Log P: 1.5913969
• 摩尔折射率: 94.1434 cm^3
• 极化性: 35.319473 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.07
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 2