3-[(1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-4-yl)methyl]benzoic acid

• ChemBase编号: 332921
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(N2CCC(Cc3cc(C(=O)O)ccc3)CC2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c24-9-6-20-17-12-18(22-13-21-17)23-7-4-14(5-8-23)10-15-2-1-3-16(11-15)19(25)26/h1-3,11-14,24H,4-10H2,(H,25,26)(H,20,21,22)
• InChIKey: IQRGAOZDULQQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-4-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-4-yl)methyl]benzoic acid
• 别名: 3-[(1-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-4-piperidinyl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0691395
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.3547237
• LogD (pH = 7.4): -0.11646493
• Log P: 0.3258272
• 摩尔折射率: 102.9068 cm^3
• 极化性: 37.29648 Å^3
• 极化表面积: 98.58 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: 5
• 质子供体: 3
• Log P: 3.57
• LOG S: -4.85
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7