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

• ChemBase编号: 447446
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(Cc2c(OC(C(=O)O)C)c(OC)ccc2)CC(N2CCCCC2)C1
• Canonical SMILES: COc1cccc(c1OC(C(=O)O)C)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C19H28N2O4/c1-14(19(22)23)25-18-15(7-6-8-17(18)24-2)11-20-12-16(13-20)21-9-4-3-5-10-21/h6-8,14,16H,3-5,9-13H2,1-2H3,(H,22,23)
• InChIKey: HNMZVTNBHRDHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-6-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(2-methoxy-6-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenoxy)propanoic acid
• 别名: 2-{2-methoxy-6-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.2511802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32876325
• LogD (pH = 7.4): -0.35228992
• Log P: -0.3280991
• 摩尔折射率: 95.9679 cm^3
• 极化性: 37.73113 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.78
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7