(3R,4R)-1-{[2-(furan-2-yl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 667264
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C[C@H]([C@H](N2CCOCC2)CC1)O)Cc1c(c2occc2)cccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C20H26N2O3/c23-19-15-21(8-7-18(19)22-9-12-24-13-10-22)14-16-4-1-2-5-17(16)20-6-3-11-25-20/h1-6,11,18-19,23H,7-10,12-15H2/t18-,19-/m1/s1
• InChIKey: DDVIVRYLLXYGBC-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-(furan-2-yl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2-(furan-2-yl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[2-(2-furyl)benzyl]-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7775426
• LogD (pH = 7.4): 0.34265944
• Log P: 1.7401255
• 摩尔折射率: 97.7505 cm^3
• 极化性: 39.474747 Å^3
• 极化表面积: 49.08 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: 2.53
• LOG S: -1.14
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 4