2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 525281
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H19NO3/c19-16-10-18(11-17(20)21)8-7-15(16)14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9,15-16,19H,7-8,10-11H2,(H,20,21)/t15-,16+/m0/s1
• InChIKey: AWVRHYNLCORLEE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: [(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]acetic acid
• 别名: [(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.7584028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7972545
• LogD (pH = 7.4): -0.7999581
• Log P: -0.79728645
• 摩尔折射率: 80.593 cm^3
• 极化性: 32.573837 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -3.9
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3