2-[4-(propan-2-yloxy)phenyl]-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}acetic acid

• ChemBase编号: 863276
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(C(=O)O)c2ccc(OC(C)C)cc2)CCC(CC1)CCn1nccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(N1CCC(CC1)CCn1cccn1)C(=O)O)C
• InChI: InChI=1S/C21H29N3O3/c1-16(2)27-19-6-4-18(5-7-19)20(21(25)26)23-13-8-17(9-14-23)10-15-24-12-3-11-22-24/h3-7,11-12,16-17,20H,8-10,13-15H2,1-2H3,(H,25,26)
• InChIKey: ITXOUUAAUMSALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(propan-2-yloxy)phenyl]-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}acetic acid
• IUPAC传统名: (4-isopropoxyphenyl)({4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl})acetic acid
• 别名: (4-isopropoxyphenyl){4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.271908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5551138
• LogD (pH = 7.4): 0.55210906
• Log P: 0.555152
• 摩尔折射率: 115.9816 cm^3
• 极化性: 40.729218 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.22
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8