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

• ChemBase编号: 854905
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)CC(C1)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N1CC(C1)Oc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H28N2O4/c1-14(2)21-9-7-15(8-10-21)11-19(23)22-12-18(13-22)26-17-5-3-16(4-6-17)20(24)25/h3-6,14-15,18H,7-13H2,1-2H3,(H,24,25)
• InChIKey: AAMOKQHYISQVRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.354609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6977093
• LogD (pH = 7.4): -0.6774338
• Log P: -0.67536944
• 摩尔折射率: 99.2377 cm^3
• 极化性: 38.558697 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: 2.59
• LOG S: -4.04
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6