3-({3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}methyl)-6-methyl-4H-chromen-4-one

• ChemBase编号: 754627
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C24H28N2O4/c1-16-6-8-21-20(11-16)24(27)17(15-30-21)13-26-10-4-5-19(14-26)25-18-7-9-22(28-2)23(12-18)29-3/h6-9,11-12,15,19,25H,4-5,10,13-14H2,1-3H3
• InChIKey: FUJYDGSTVAVMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}methyl)-6-methyl-4H-chromen-4-one
• IUPAC传统名: 3-({3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}methyl)-6-methylchromen-4-one
• 别名: 3-({3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}methyl)-6-methyl-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6694932
• LogD (pH = 7.4): 3.1938143
• Log P: 3.4311488
• 摩尔折射率: 118.6083 cm^3
• 极化性: 44.990543 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.01
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 4