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

• ChemBase编号: 355473
• 分子式: C24H27ClN2O2
• 平均质量: 410.93638
• 单一同位素质量: 410.17610579
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)Cl)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1coc2c(c1=O)cc(cc2)Cl)CCc1ccccc1
• InChI: InChI=1S/C24H27ClN2O2/c1-26(13-11-18-6-3-2-4-7-18)21-8-5-12-27(16-21)15-19-17-29-23-10-9-20(25)14-22(23)24(19)28/h2-4,6-7,9-10,14,17,21H,5,8,11-13,15-16H2,1H3
• InChIKey: MRMKTMZCBCRULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)-4H-chromen-4-one
• IUPAC传统名: 6-chloro-3-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)chromen-4-one
• 别名: 6-chloro-3-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}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): 1.4086821
• LogD (pH = 7.4): 3.0415454
• Log P: 4.5943947
• 摩尔折射率: 118.5494 cm^3
• 极化性: 45.887424 Å^3
• 极化表面积: 32.78 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: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.33
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6