4-(3-fluorophenoxy)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 833305
• 分子式: C18H21FN4O4
• 平均质量: 376.3821432
• 单一同位素质量: 376.15468339
• SMILES: c1(N2CCC(C(=O)O)(Oc3cc(F)ccc3)CC2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C18H21FN4O4/c19-13-2-1-3-14(10-13)27-18(17(25)26)4-7-23(8-5-18)16-11-15(20-6-9-24)21-12-22-16/h1-3,10-12,24H,4-9H2,(H,25,26)(H,20,21,22)
• InChIKey: GMMDTDQMBBBFIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2561336
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.58071095
• LogD (pH = 7.4): -1.0423685
• Log P: -0.5693701
• 摩尔折射率: 98.589 cm^3
• 极化性: 36.018158 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: 2.34
• LOG S: -3.55
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 7