(3R,4R)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 757682
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H26N2O4/c20-12-14-5-8-19(11-16(14)21)17(22)13-3-6-18(7-4-13)10-15-2-1-9-23-15/h1-2,9,13-14,16,20-21H,3-8,10-12H2/t14-,16+/m1/s1
• InChIKey: HTPIIMBYOUIDPI-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2354672
• LogD (pH = 7.4): -1.4616913
• Log P: -0.56627715
• 摩尔折射率: 86.7941 cm^3
• 极化性: 33.682194 Å^3
• 极化表面积: 77.15 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: 2
• Log P: -0.47
• LOG S: -2.46
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4