(3R,4R)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 489654
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C[C@H]([C@H](N2CCOCC2)CC1)O)Cc1cc2c(cc1C)OCO2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C18H26N2O4/c1-13-8-17-18(24-12-23-17)9-14(13)10-19-3-2-15(16(21)11-19)20-4-6-22-7-5-20/h8-9,15-16,21H,2-7,10-12H2,1H3/t15-,16-/m1/s1
• InChIKey: UUWDDQBXEZLFKX-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.015615
• LogD (pH = 7.4): 0.17667796
• Log P: 1.1693084
• 摩尔折射率: 91.0315 cm^3
• 极化性: 35.885838 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -0.04
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 3