4-({1-[3-(1-methylpiperidin-3-yl)propanoyl]azetidin-3-yl}oxy)benzoic acid

• ChemBase编号: 840884
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CC(C1)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CC(C1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-20-10-2-3-14(11-20)4-9-18(22)21-12-17(13-21)25-16-7-5-15(6-8-16)19(23)24/h5-8,14,17H,2-4,9-13H2,1H3,(H,23,24)
• InChIKey: SHATURPIDYICDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[3-(1-methylpiperidin-3-yl)propanoyl]azetidin-3-yl}oxy)benzoic acid
• IUPAC传统名: 4-({1-[3-(1-methylpiperidin-3-yl)propanoyl]azetidin-3-yl}oxy)benzoic acid
• 别名: 4-({1-[3-(1-methyl-3-piperidinyl)propanoyl]-3-azetidinyl}oxy)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.3546047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94683945
• LogD (pH = 7.4): -0.9295875
• Log P: -0.92568094
• 摩尔折射率: 94.5943 cm^3
• 极化性: 36.72169 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 2.07
• LOG S: -3.49
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6