4-methyl-7-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-2H-chromen-2-one

• ChemBase编号: 762257
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c12oc(=O)cc(c1ccc(c2)CN1CCC(CC1)OCc1cnccc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H24N2O3/c1-16-11-22(25)27-21-12-17(4-5-20(16)21)14-24-9-6-19(7-10-24)26-15-18-3-2-8-23-13-18/h2-5,8,11-13,19H,6-7,9-10,14-15H2,1H3
• InChIKey: MTZHJTRPUJWYEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}chromen-2-one
• 别名: 4-methyl-7-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.310324
• LogD (pH = 7.4): 1.5121504
• Log P: 2.4921377
• 摩尔折射率: 105.3045 cm^3
• 极化性: 40.606747 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -1.85
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5