3-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-6-methyl-4H-chromen-4-one

• ChemBase编号: 828475
• 分子式: C26H31FN2O2
• 平均质量: 422.5349432
• 单一同位素质量: 422.23695646
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: CN(Cc1coc2c(c1=O)cc(cc2)C)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C26H31FN2O2/c1-19-3-8-25-24(15-19)26(30)22(18-31-25)17-28(2)16-21-10-13-29(14-11-21)12-9-20-4-6-23(27)7-5-20/h3-8,15,18,21H,9-14,16-17H2,1-2H3
• InChIKey: DPKGGRYGVUPPTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-6-methyl-4H-chromen-4-one
• IUPAC传统名: 3-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-6-methylchromen-4-one
• 别名: 3-{[({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}-6-methyl-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5660634
• LogD (pH = 7.4): 2.867649
• Log P: 4.649671
• 摩尔折射率: 124.041 cm^3
• 极化性: 47.280773 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -3.94
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7