4-methyl-7-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]methyl}-2H-chromen-2-one

• ChemBase编号: 757207
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(C1CCN(CC1)C)Cc1ccncc1)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccncc1)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H27N3O2/c1-17-13-23(27)28-22-14-19(3-4-21(17)22)16-26(15-18-5-9-24-10-6-18)20-7-11-25(2)12-8-20/h3-6,9-10,13-14,20H,7-8,11-12,15-16H2,1-2H3
• InChIKey: AEOCQDIBEDBKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]methyl}-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]methyl}chromen-2-one
• 别名: 4-methyl-7-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]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): -2.00986
• LogD (pH = 7.4): 0.58474773
• Log P: 2.5577579
• 摩尔折射率: 112.2801 cm^3
• 极化性: 43.29699 Å^3
• 极化表面积: 45.67 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: 3.16
• LOG S: -2.34
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5