(3R,4R)-4-(hydroxymethyl)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-ol

• ChemBase编号: 828308
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C15H19N3O4/c19-9-11-3-5-18(8-13(11)20)15(21)14-2-1-12(22-14)7-17-6-4-16-10-17/h1-2,4,6,10-11,13,19-20H,3,5,7-9H2/t11-,13+/m1/s1
• InChIKey: QKSSTAJMTNZLBD-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434311
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6996973
• LogD (pH = 7.4): -1.2351124
• Log P: -1.1735214
• 摩尔折射率: 79.4673 cm^3
• 极化性: 29.862843 Å^3
• 极化表面积: 91.73 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: -1.74
• LOG S: -1.25
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4