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

• ChemBase编号: 514884
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2ncc(C(=O)N(C)C)cc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1ccc(cn1)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c1-13-10-20-23(12-13)18(17(25)26)6-8-22(9-7-18)15-5-4-14(11-19-15)16(24)21(2)3/h4-5,10-12H,6-9H2,1-3H3,(H,25,26)
• InChIKey: NNXNCWGJVXDSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(dimethylcarbamoyl)pyridin-2-yl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[5-(dimethylcarbamoyl)pyridin-2-yl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{5-[(dimethylamino)carbonyl]pyridin-2-yl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.463129
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7357306
• LogD (pH = 7.4): -2.1185353
• Log P: -0.12529837
• 摩尔折射率: 109.105 cm^3
• 极化性: 36.144703 Å^3
• 极化表面积: 91.56 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: 1
• Log P: 0.09
• LOG S: -3.19
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4