(3R,4R)-1-[(2-methoxyquinolin-3-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 753162
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(nc2c(c1)cccc2)OC)CN1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: COc1nc2ccccc2cc1CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c1-25-20-16(12-15-4-2-3-5-17(15)21-20)13-22-7-6-18(19(24)14-22)23-8-10-26-11-9-23/h2-5,12,18-19,24H,6-11,13-14H2,1H3/t18-,19-/m1/s1
• InChIKey: DWRDKBVBODRIRF-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-methoxyquinolin-3-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(2-methoxyquinolin-3-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(2-methoxy-3-quinolinyl)methyl]-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3250691
• LogD (pH = 7.4): 0.8087805
• Log P: 1.6270945
• 摩尔折射率: 100.9214 cm^3
• 极化性: 40.785957 Å^3
• 极化表面积: 58.06 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: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -1.39
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 3