(5-{[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 488062
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N1(Cc2oc(cc2)CO)C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)Cc1ccc(o1)CO
• InChI: InChI=1S/C17H28N2O3/c20-12-15-7-14(8-18-5-1-2-6-18)9-19(10-15)11-16-3-4-17(13-21)22-16/h3-4,14-15,20-21H,1-2,5-13H2/t14-,15+/m1/s1
• InChIKey: WFOXSWJYWHDIQI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (5-{[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}furan-2-yl)methanol
• 别名: [(3S*,5R*)-1-{[5-(hydroxymethyl)-2-furyl]methyl}-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.717626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.9219947
• LogD (pH = 7.4): -2.7300289
• Log P: 0.03215259
• 摩尔折射率: 87.6978 cm^3
• 极化性: 33.962086 Å^3
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -1.65
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 6