4-({1-[1-(propan-2-yl)piperidine-4-carbonyl]azetidin-3-yl}oxy)benzoic acid

• ChemBase编号: 845902
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)CC(C1)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: CC(N1CCC(CC1)C(=O)N1CC(C1)Oc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C19H26N2O4/c1-13(2)20-9-7-14(8-10-20)18(22)21-11-17(12-21)25-16-5-3-15(4-6-16)19(23)24/h3-6,13-14,17H,7-12H2,1-2H3,(H,23,24)
• InChIKey: PXYAAFUUDIONBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[1-(propan-2-yl)piperidine-4-carbonyl]azetidin-3-yl}oxy)benzoic acid
• IUPAC传统名: 4-{[1-(1-isopropylpiperidine-4-carbonyl)azetidin-3-yl]oxy}benzoic acid
• 别名: 4-({1-[(1-isopropyl-4-piperidinyl)carbonyl]-3-azetidinyl}oxy)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.354608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88632095
• LogD (pH = 7.4): -0.8660276
• Log P: -0.86397415
• 摩尔折射率: 94.6626 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.7
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5