(3S,4S)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 553629
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H23NO3/c23-14-19-8-7-18(25-19)12-22-10-9-20(21(24)13-22)17-6-5-15-3-1-2-4-16(15)11-17/h1-8,11,20-21,23-24H,9-10,12-14H2/t20-,21+/m0/s1
• InChIKey: TWBAGUITPUKZLD-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.653104
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24134472
• LogD (pH = 7.4): 1.5327798
• Log P: 2.3912566
• 摩尔折射率: 98.2053 cm^3
• 极化性: 39.148266 Å^3
• 极化表面积: 56.84 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: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.03
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4