4-(3-fluorophenoxy)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidine-4-carboxylic acid

• ChemBase编号: 449048
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2cnc(nc2)NC(C)C)CC1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(CC1)(Oc1cccc(c1)F)C(=O)O)C
• InChI: InChI=1S/C20H25FN4O3/c1-14(2)24-19-22-11-15(12-23-19)13-25-8-6-20(7-9-25,18(26)27)28-17-5-3-4-16(21)10-17/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,26,27)(H,22,23,24)
• InChIKey: ZKSGSGVAHVOXME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8310342
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.31148168
• LogD (pH = 7.4): -0.47920403
• Log P: -0.31118724
• 摩尔折射率: 104.8972 cm^3
• 极化性: 39.38021 Å^3
• 极化表面积: 87.58 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: 2.39
• LOG S: -6.14
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7