{1-[7-fluoro-3-({[(3,4,5-trimethoxyphenyl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-yl}methanol

• ChemBase编号: 465437
• 分子式: C26H32FN3O4
• 平均质量: 469.5483832
• 单一同位素质量: 469.23768474
• SMILES: c1(nc2c(cc1CNCc1cc(c(c(c1)OC)OC)OC)ccc(c2)F)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(F)ccc2cc1CNCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C26H32FN3O4/c1-32-23-9-18(10-24(33-2)25(23)34-3)13-28-14-20-11-19-6-7-21(27)12-22(19)29-26(20)30-8-4-5-17(15-30)16-31/h6-7,9-12,17,28,31H,4-5,8,13-16H2,1-3H3
• InChIKey: WDJQDLPEBKNGFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[7-fluoro-3-({[(3,4,5-trimethoxyphenyl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[7-fluoro-3-({[(3,4,5-trimethoxyphenyl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-yl}methanol
• 别名: [1-(7-fluoro-3-{[(3,4,5-trimethoxybenzyl)amino]methyl}-2-quinolinyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0151244
• LogD (pH = 7.4): 2.747533
• Log P: 3.606129
• 摩尔折射率: 130.6315 cm^3
• 极化性: 51.017906 Å^3
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.64
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 6