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

• ChemBase编号: 611319
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1coc2c(c1=O)cccc2)CCc1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-25(15-13-19-8-3-2-4-9-19)21-10-7-14-26(17-21)16-20-18-28-23-12-6-5-11-22(23)24(20)27/h2-6,8-9,11-12,18,21H,7,10,13-17H2,1H3
• InChIKey: SJKCWYZNWXVTEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)-4H-chromen-4-one
• IUPAC传统名: 3-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)chromen-4-one
• 别名: 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): 0.79826707
• LogD (pH = 7.4): 2.4334877
• Log P: 3.9903498
• 摩尔折射率: 113.7446 cm^3
• 极化性: 44.055466 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: 4.2
• LOG S: -2.56
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6