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

• ChemBase编号: 579528
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c(nccc1CN1CC(Cc2ccc(C(=O)O)cc2)CCC1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCCC(C1)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C21H27N3O2/c1-15(2)20-22-10-9-19(23-20)14-24-11-3-4-17(13-24)12-16-5-7-18(8-6-16)21(25)26/h5-10,15,17H,3-4,11-14H2,1-2H3,(H,25,26)
• InChIKey: GKJDRHOOMRCPBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0591383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2891709
• LogD (pH = 7.4): 1.2026969
• Log P: 1.2946929
• 摩尔折射率: 103.1344 cm^3
• 极化性: 39.51114 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.36
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6