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

• ChemBase编号: 336820
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(c2c3c(nc(c2)C)cc2c(c3)OCO2)C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)c1cc(C)nc2c1cc1OCOc1c2
• InChI: InChI=1S/C20H25N3O4/c1-13-8-17(14-9-19-20(27-12-26-19)10-15(14)21-13)23-3-2-16(18(24)11-23)22-4-6-25-7-5-22/h8-10,16,18,24H,2-7,11-12H2,1H3/t16-,18-/m1/s1
• InChIKey: FQJIMCGHMNCGEQ-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.209702
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5148263
• LogD (pH = 7.4): -0.39298838
• Log P: 1.1115589
• 摩尔折射率: 100.389 cm^3
• 极化性: 40.253067 Å^3
• 极化表面积: 67.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.26
• 极化表面积: 67.29 Å^2
• 可自由旋转的化学键: 2