4-(4-chlorophenoxy)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 614993
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)O)(Oc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)(Oc1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C18H22ClN3O3/c1-2-22-13-14(11-20-22)12-21-9-7-18(8-10-21,17(23)24)25-16-5-3-15(19)4-6-16/h3-6,11,13H,2,7-10,12H2,1H3,(H,23,24)
• InChIKey: RJAOIYUFIAMVGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-chlorophenoxy)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(4-chlorophenoxy)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9540854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06759184
• LogD (pH = 7.4): -0.16161467
• Log P: -0.06883542
• 摩尔折射率: 107.1661 cm^3
• 极化性: 37.102974 Å^3
• 极化表面积: 67.59 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: 0.32
• LOG S: -4.2
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6