4-(4-methyl-1H-pyrazol-1-yl)-1-[4-(methylcarbamoyl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 641648
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2cc(C(=O)NC)ccn2)CC1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C17H21N5O3/c1-12-10-20-22(11-12)17(16(24)25)4-7-21(8-5-17)14-9-13(3-6-19-14)15(23)18-2/h3,6,9-11H,4-5,7-8H2,1-2H3,(H,18,23)(H,24,25)
• InChIKey: RPNLWQYUOHDPQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[4-(methylcarbamoyl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[4-(methylcarbamoyl)pyridin-2-yl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{4-[(methylamino)carbonyl]pyridin-2-yl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3627841
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0500711
• LogD (pH = 7.4): -2.3822248
• Log P: -0.32572302
• 摩尔折射率: 104.2083 cm^3
• 极化性: 34.31453 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.71
• LOG S: -1.55
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4