2-[4-(hydroxymethyl)piperidin-1-yl]-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase编号: 842915
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N1(C(C(=O)O)c2ccc(OC(C)C)cc2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(c1ccc(cc1)OC(C)C)C(=O)O
• InChI: InChI=1S/C17H25NO4/c1-12(2)22-15-5-3-14(4-6-15)16(17(20)21)18-9-7-13(11-19)8-10-18/h3-6,12-13,16,19H,7-11H2,1-2H3,(H,20,21)
• InChIKey: WOCCFMRULNMIQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)piperidin-1-yl]-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC传统名: [4-(hydroxymethyl)piperidin-1-yl](4-isopropoxyphenyl)acetic acid
• 别名: [4-(hydroxymethyl)piperidin-1-yl](4-isopropoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4924786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72982067
• LogD (pH = 7.4): -0.73591036
• Log P: -0.72984344
• 摩尔折射率: 84.6035 cm^3
• 极化性: 33.190983 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.43
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6