4-[1-({2-[(carboxymethyl)(methyl)amino]pyrimidin-5-yl}methyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 679820
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(ncc(CN2CC(c3ccc(C(=O)O)cc3)CCC2)cn1)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1ncc(cn1)CN1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H24N4O4/c1-23(13-18(25)26)20-21-9-14(10-22-20)11-24-8-2-3-17(12-24)15-4-6-16(7-5-15)19(27)28/h4-7,9-10,17H,2-3,8,11-13H2,1H3,(H,25,26)(H,27,28)
• InChIKey: SFUSJGYKDKWPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({2-[(carboxymethyl)(methyl)amino]pyrimidin-5-yl}methyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-({2-[(carboxymethyl)(methyl)amino]pyrimidin-5-yl}methyl)piperidin-3-yl]benzoic acid
• 别名: 4-[1-({2-[(carboxymethyl)(methyl)amino]pyrimidin-5-yl}methyl)piperidin-3-yl]benzoic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 2.9994671
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.007704
• LogD (pH = 7.4): -3.6639502
• Log P: -0.7269499
• 摩尔折射率: 105.689 cm^3
• 极化性: 39.439598 Å^3
• 极化表面积: 106.86 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: 7
• 质子供体: 2
• Log P: 2.42
• LOG S: -6.14
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 7