(3S,4R)-4-methyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3,4-diol

• ChemBase编号: 421586
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C18H21NO4/c1-12-6-7-15(23-12)13-4-3-5-14(10-13)17(21)19-9-8-18(2,22)16(20)11-19/h3-7,10,16,20,22H,8-9,11H2,1-2H3/t16-,18+/m0/s1
• InChIKey: WZPLRVSTLULTBK-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-[3-(5-methyl-2-furyl)benzoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.086613
• LogD (pH = 7.4): 1.0866128
• Log P: 1.0866132
• 摩尔折射率: 87.0662 cm^3
• 极化性: 34.296936 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.65
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2