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

• ChemBase编号: 827629
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)C2CN(C3CCCC3)CCC2)CC(C1)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)N1CC(C1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c24-20(16-4-3-11-22(12-16)17-5-1-2-6-17)23-13-19(14-23)27-18-9-7-15(8-10-18)21(25)26/h7-10,16-17,19H,1-6,11-14H2,(H,25,26)
• InChIKey: YGZVZNVLRHCSIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 101.7544 cm^3
• 极化性: 39.673767 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
• Acid pKa: 4.3546114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15109819
• LogD (pH = 7.4): -0.12728798
• Log P: -0.12738633

Provided by Chembridge

• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.46