3-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 819140
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(ncc(CN2CC(c3cc(C(=O)O)ccc3)CCC2)cn1)C1CCCCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C23H29N3O2/c27-23(28)20-9-4-8-19(12-20)21-10-5-11-26(16-21)15-17-13-24-22(25-14-17)18-6-2-1-3-7-18/h4,8-9,12-14,18,21H,1-3,5-7,10-11,15-16H2,(H,27,28)
• InChIKey: HQROMSTZQKEJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7716374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4406065
• LogD (pH = 7.4): 1.4243363
• Log P: 1.4443858
• 摩尔折射率: 111.0564 cm^3
• 极化性: 42.463615 Å^3
• 极化表面积: 66.32 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: 3.72
• LOG S: -5.14
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5