6-methyl-2-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 439331
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c12c(nc(cc1O)CN1CCC(C(N3CCOCC3)C)CC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C22H31N3O2/c1-16-3-4-21-20(13-16)22(26)14-19(23-21)15-24-7-5-18(6-8-24)17(2)25-9-11-27-12-10-25/h3-4,13-14,17-18H,5-12,15H2,1-2H3,(H,23,26)
• InChIKey: YYTPIWCOJKAEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 6-methyl-2-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol
• 别名: 6-methyl-2-{[4-(1-morpholin-4-ylethyl)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.398589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4406685
• LogD (pH = 7.4): 1.7659762
• Log P: 3.0491066
• 摩尔折射率: 108.7843 cm^3
• 极化性: 43.723576 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.45
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4