4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 523191
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: n1c(N2CC(N(CC2)C)C(=O)O)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C15H23N5O3/c1-18-8-9-20(10-12(18)14(22)23)15-16-5-2-13(17-15)19-6-3-11(21)4-7-19/h2,5,11-12,21H,3-4,6-10H2,1H3,(H,22,23)
• InChIKey: XYLVMGLZBDGNBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0043753
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.8828971
• LogD (pH = 7.4): -2.3680706
• Log P: -2.3504398
• 摩尔折射率: 87.4433 cm^3
• 极化性: 32.343605 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.7
• LOG S: -4.21
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 3