3-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}phenol

• ChemBase编号: 574439
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(ncc(CN2CCC(c3cc(O)ccc3)CC2)cn1)C1CCCCC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H29N3O/c26-21-8-4-7-20(13-21)18-9-11-25(12-10-18)16-17-14-23-22(24-15-17)19-5-2-1-3-6-19/h4,7-8,13-15,18-19,26H,1-3,5-6,9-12,16H2
• InChIKey: DLSXVPHOMJHOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}phenol
• IUPAC传统名: 3-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}phenol
• 别名: 3-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 10.076142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8790237
• LogD (pH = 7.4): 3.6629982
• Log P: 4.3566065
• 摩尔折射率: 105.8581 cm^3
• 极化性: 40.75925 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.64
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4