3-{[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 563750
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N1(CC(C(O)(C)C)CCC1)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C16H23NO3/c1-16(2,20)14-7-4-8-17(11-14)10-12-5-3-6-13(9-12)15(18)19/h3,5-6,9,14,20H,4,7-8,10-11H2,1-2H3,(H,18,19)
• InChIKey: ITHSDWRFSXINQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}benzoic acid
• 别名: 3-{[3-(1-hydroxy-1-methylethyl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5172474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6435617
• LogD (pH = 7.4): -0.64529335
• Log P: -0.6411651
• 摩尔折射率: 79.3574 cm^3
• 极化性: 30.63759 Å^3
• 极化表面积: 60.77 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: 1.91
• LOG S: -2.85
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4