1-[(2-aminopyridin-3-yl)methyl]-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 714739
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccnc1N)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C19H27N5O2/c1-18(2,3)15-6-10-24(22-15)19(17(25)26)7-11-23(12-8-19)13-14-5-4-9-21-16(14)20/h4-6,9-10H,7-8,11-13H2,1-3H3,(H2,20,21)(H,25,26)
• InChIKey: CUXIITHDMBHQRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-aminopyridin-3-yl)methyl]-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-aminopyridin-3-yl)methyl]-4-(3-tert-butylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2-aminopyridin-3-yl)methyl]-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3871064
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.44514132
• LogD (pH = 7.4): -0.42634475
• Log P: -0.40214634
• 摩尔折射率: 112.3004 cm^3
• 极化性: 38.460747 Å^3
• 极化表面积: 97.27 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: 2
• Log P: 1.99
• LOG S: -5.58
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 5