4-({4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 550905
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(cc(ncn1)C1CCN(Cc2ccc(C(=O)O)cc2)CC1)N1CCCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C21H26N4O2/c26-21(27)18-5-3-16(4-6-18)14-24-11-7-17(8-12-24)19-13-20(23-15-22-19)25-9-1-2-10-25/h3-6,13,15,17H,1-2,7-12,14H2,(H,26,27)
• InChIKey: XXGUCVNPTHDLMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 4-({4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)benzoic acid
• 别名: 4-({4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5943594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.39912167
• LogD (pH = 7.4): 0.41628882
• Log P: 0.4247251
• 摩尔折射率: 107.192 cm^3
• 极化性: 39.993717 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.55
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5