{8-methyl-2-[4-(1-propylpiperidin-4-yl)piperazin-1-yl]quinolin-3-yl}methanol

• ChemBase编号: 627958
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CCN(C2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCN(CC1)c1nc2c(C)cccc2cc1CO
• InChI: InChI=1S/C23H34N4O/c1-3-9-25-10-7-21(8-11-25)26-12-14-27(15-13-26)23-20(17-28)16-19-6-4-5-18(2)22(19)24-23/h4-6,16,21,28H,3,7-15,17H2,1-2H3
• InChIKey: GVMAFGSZCNLNMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {8-methyl-2-[4-(1-propylpiperidin-4-yl)piperazin-1-yl]quinolin-3-yl}methanol
• IUPAC传统名: {8-methyl-2-[4-(1-propylpiperidin-4-yl)piperazin-1-yl]quinolin-3-yl}methanol
• 别名: {8-methyl-2-[4-(1-propylpiperidin-4-yl)piperazin-1-yl]quinolin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.684786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2584631
• LogD (pH = 7.4): 1.0074478
• Log P: 3.3327296
• 摩尔折射率: 117.3523 cm^3
• 极化性: 46.0404 Å^3
• 极化表面积: 42.84 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.71
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5