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

• ChemBase编号: 548100
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c(nccc1CN1CCC(Cc2cc(C(=O)O)ccc2)CC1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCC(CC1)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C21H27N3O2/c1-15(2)20-22-9-6-19(23-20)14-24-10-7-16(8-11-24)12-17-4-3-5-18(13-17)21(25)26/h3-6,9,13,15-16H,7-8,10-12,14H2,1-2H3,(H,25,26)
• InChIKey: FCCAEVHPCHHUNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9752688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2662386
• LogD (pH = 7.4): 1.0670751
• Log P: 1.2652924
• 摩尔折射率: 103.2114 cm^3
• 极化性: 39.511143 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: 3.03
• LOG S: -4.37
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6