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

• ChemBase编号: 348792
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(c2c(ccc1OC)cccc2)CN1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: COc1ccc2c(c1CN1CC[C@H]([C@@H](C1)O)N1CCOCC1)cccc2
• InChI: InChI=1S/C21H28N2O3/c1-25-21-7-6-16-4-2-3-5-17(16)18(21)14-22-9-8-19(20(24)15-22)23-10-12-26-13-11-23/h2-7,19-20,24H,8-15H2,1H3/t19-,20-/m1/s1
• InChIKey: UKKMMRHZJGILHH-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6595116
• LogD (pH = 7.4): 0.44918233
• Log P: 1.864459
• 摩尔折射率: 103.1368 cm^3
• 极化性: 41.68826 Å^3
• 极化表面积: 45.17 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: 2.65
• LOG S: -1.07
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 3