4-{[1-(1-ethyl-3-methylpiperidine-3-carbonyl)azetidin-3-yl]oxy}benzoic acid

• ChemBase编号: 640241
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)C2(CN(CCC2)CC)C)CC(C1)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CC(C1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-3-20-10-4-9-19(2,13-20)18(24)21-11-16(12-21)25-15-7-5-14(6-8-15)17(22)23/h5-8,16H,3-4,9-13H2,1-2H3,(H,22,23)
• InChIKey: NAGWMIMIDMQZCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3546124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.592381
• LogD (pH = 7.4): -0.5696202
• Log P: -0.5690754
• 摩尔折射率: 94.5908 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: 2.55
• LOG S: -3.9
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5