6,8-dimethyl-2-{[4-(morpholin-4-yl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 729694
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c12c(nc(cc1O)CN1CCC(N3CCOCC3)CC1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H29N3O2/c1-15-11-16(2)21-19(12-15)20(25)13-17(22-21)14-23-5-3-18(4-6-23)24-7-9-26-10-8-24/h11-13,18H,3-10,14H2,1-2H3,(H,22,25)
• InChIKey: MKSQWUHHZXPDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-{[4-(morpholin-4-yl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-{[4-(morpholin-4-yl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 6,8-dimethyl-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.580189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18595664
• LogD (pH = 7.4): 1.8471793
• Log P: 2.6853523
• 摩尔折射率: 104.5887 cm^3
• 极化性: 41.798832 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.21
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3