2-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 327212
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(C(CC(=O)O)COCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H27NO4/c1-18(2,22)8-7-14-3-5-15(6-4-14)12-19-9-10-23-13-16(19)11-17(20)21/h3-6,16,22H,7-13H2,1-2H3,(H,20,21)
• InChIKey: COOHAZSBQJNUDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}morpholin-3-yl)acetic acid
• 别名: {4-[4-(3-hydroxy-3-methylbutyl)benzyl]morpholin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5214267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5246023
• LogD (pH = 7.4): -0.70431226
• Log P: -0.5287269
• 摩尔折射率: 89.3583 cm^3
• 极化性: 34.971 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -4.71
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7