1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 790716
• 分子式: C17H28ClN3O3
• 平均质量: 357.87552
• 单一同位素质量: 357.18191945
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1c(CC)nn(c1Cl)C)C(=O)O
• InChI: InChI=1S/C17H28ClN3O3/c1-4-14-13(15(18)20(2)19-14)11-21-9-5-7-17(12-21,16(22)23)8-6-10-24-3/h4-12H2,1-3H3,(H,22,23)
• InChIKey: ANHAPRILPFTGMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.457714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35246095
• LogD (pH = 7.4): -0.3775811
• Log P: -0.3510407
• 摩尔折射率: 106.1392 cm^3
• 极化性: 36.713318 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: 2.08
• LOG S: -5.66
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8