1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 489240
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(CC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-3-15-4-5-16(19-11-15)13-21-8-6-18(7-9-21,17(23)24)22-12-14(2)10-20-22/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,23,24)
• InChIKey: KNEZFCZBUXGGQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2680936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52673763
• LogD (pH = 7.4): -0.67031556
• Log P: -0.5297003
• 摩尔折射率: 103.1538 cm^3
• 极化性: 35.402267 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.95
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5