5-{2-[4-(acetamidomethyl)piperidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

• ChemBase编号: 785450
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCC(CNC(=O)C)CC1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C21H26N4O4/c1-3-29-19-5-4-16(12-17(19)20(27)28)18-6-9-22-21(24-18)25-10-7-15(8-11-25)13-23-14(2)26/h4-6,9,12,15H,3,7-8,10-11,13H2,1-2H3,(H,23,26)(H,27,28)
• InChIKey: QIBODEGGXGSHOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(acetamidomethyl)piperidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• IUPAC传统名: 5-{2-[4-(acetamidomethyl)piperidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• 别名: 5-(2-{4-[(acetylamino)methyl]piperidin-1-yl}pyrimidin-4-yl)-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.3262968
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.31723362
• LogD (pH = 7.4): -1.1243974
• Log P: 1.4610664
• 摩尔折射率: 109.9727 cm^3
• 极化性: 42.529644 Å^3
• 极化表面积: 104.65 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: 2.37
• LOG S: -4.13
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 7