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

• ChemBase编号: 765499
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: N1(C(=O)c2oc(cc2)c2cc(OC)ccc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1ccc(o1)c1cccc(c1)OC
• InChI: InChI=1S/C18H21NO5/c1-23-14-4-2-3-12(9-14)16-5-6-17(24-16)18(22)19-8-7-13(11-20)15(21)10-19/h2-6,9,13,15,20-21H,7-8,10-11H2,1H3/t13-,15+/m1/s1
• InChIKey: MYNYSYRCGOYNKH-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[5-(3-methoxyphenyl)-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): 0.48635358
• LogD (pH = 7.4): 0.48635352
• Log P: 0.48635358
• 摩尔折射率: 88.6026 cm^3
• 极化性: 35.071545 Å^3
• 极化表面积: 83.14 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: 0.69
• LOG S: -2.21
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4