3-[(dimethylamino)methyl]-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidin-3-ol

• ChemBase编号: 665377
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c12c(N3CC(CN(C)C)(O)CCC3)cc(nc1cc1c(c2)OCO1)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)c1cc(C)nc2c1cc1OCOc1c2)C
• InChI: InChI=1S/C19H25N3O3/c1-13-7-16(22-6-4-5-19(23,11-22)10-21(2)3)14-8-17-18(25-12-24-17)9-15(14)20-13/h7-9,23H,4-6,10-12H2,1-3H3
• InChIKey: SPXXQJJHVVNPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(6-methyl[1,3]dioxolo[4,5-g]quinolin-8-yl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.028252
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3247826
• LogD (pH = 7.4): -1.2172112
• Log P: 1.7114238
• 摩尔折射率: 96.1785 cm^3
• 极化性: 38.445995 Å^3
• 极化表面积: 58.06 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: 2.25
• LOG S: -2.62
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 3