2-[(5-{[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid

• ChemBase编号: 729213
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(ncc(CN2CCC(C(C(C)C)O)CC2)cn1)N(CC(=O)O)C
• Canonical SMILES: OC(C1CCN(CC1)Cc1cnc(nc1)N(CC(=O)O)C)C(C)C
• InChI: InChI=1S/C17H28N4O3/c1-12(2)16(24)14-4-6-21(7-5-14)10-13-8-18-17(19-9-13)20(3)11-15(22)23/h8-9,12,14,16,24H,4-7,10-11H2,1-3H3,(H,22,23)
• InChIKey: ADJZTMJQPNEXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid
• IUPAC传统名: [(5-{[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid
• 别名: N-(5-{[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]methyl}pyrimidin-2-yl)-N-methylglycine

理论计算性质

JChem

• Acid pKa: 3.0559978
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3905765
• LogD (pH = 7.4): -1.5304879
• Log P: -1.3918041
• 摩尔折射率: 93.6809 cm^3
• 极化性: 35.569656 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.3
• LOG S: -4.83
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7