1-(3-cyano-6-methylpyridin-2-yl)-3-(cyclopropylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 501109
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C1(CN(c2c(C#N)ccc(n2)C)CCC1)(C(=O)O)CC1CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC(C1)(CC1CC1)C(=O)O)C
• InChI: InChI=1S/C17H21N3O2/c1-12-3-6-14(10-18)15(19-12)20-8-2-7-17(11-20,16(21)22)9-13-4-5-13/h3,6,13H,2,4-5,7-9,11H2,1H3,(H,21,22)
• InChIKey: MPBMREFYHUAPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-6-methylpyridin-2-yl)-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(3-cyano-6-methylpyridin-2-yl)-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
• 别名: 1-(3-cyano-6-methyl-2-pyridinyl)-3-(cyclopropylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8786604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47775012
• LogD (pH = 7.4): -0.5313683
• Log P: 2.005394
• 摩尔折射率: 83.6336 cm^3
• 极化性: 31.649813 Å^3
• 极化表面积: 77.22 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.59
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 4