3-{1-[(6-hydroxynaphthalen-2-yl)methyl]piperidin-3-yl}propanoic acid

• ChemBase编号: 357306
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: N1(Cc2cc3c(cc(cc3)O)cc2)CC(CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCC1CCCN(C1)Cc1ccc2c(c1)ccc(c2)O
• InChI: InChI=1S/C19H23NO3/c21-18-7-6-16-10-15(3-5-17(16)11-18)13-20-9-1-2-14(12-20)4-8-19(22)23/h3,5-7,10-11,14,21H,1-2,4,8-9,12-13H2,(H,22,23)
• InChIKey: UQTHHFMVXQLYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(6-hydroxynaphthalen-2-yl)methyl]piperidin-3-yl}propanoic acid
• IUPAC传统名: 3-{1-[(6-hydroxynaphthalen-2-yl)methyl]piperidin-3-yl}propanoic acid
• 别名: 3-{1-[(6-hydroxy-2-naphthyl)methyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.3597474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6309412
• LogD (pH = 7.4): 0.6505331
• Log P: 0.6531776
• 摩尔折射率: 90.5128 cm^3
• 极化性: 36.32547 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -5.43
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5