1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 754329
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(N2CCC(C(=O)O)(CC2)Oc2ccccc2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c23-11-8-19-15-12-16(21-13-20-15)22-9-6-18(7-10-22,17(24)25)26-14-4-2-1-3-5-14/h1-5,12-13,23H,6-11H2,(H,24,25)(H,19,20,21)
• InChIKey: NLRBXHKPRDOIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2925467
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.72229683
• LogD (pH = 7.4): -1.184176
• Log P: -0.7106897
• 摩尔折射率: 98.3726 cm^3
• 极化性: 36.272064 Å^3
• 极化表面积: 107.81 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: 3
• Log P: 2.24
• LOG S: -3.33
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 7