4-(2-{1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl}ethyl)phenol

• ChemBase编号: 609579
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(Cc2cnc(nc2)CC)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C20H27N3O/c1-2-20-21-13-17(14-22-20)15-23-12-4-3-5-18(23)9-6-16-7-10-19(24)11-8-16/h7-8,10-11,13-14,18,24H,2-6,9,12,15H2,1H3
• InChIKey: JKUZHDPHECVFQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl}ethyl)phenol
• IUPAC传统名: 4-(2-{1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl}ethyl)phenol
• 别名: 4-(2-{1-[(2-ethyl-5-pyrimidinyl)methyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 10.31284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0341748
• LogD (pH = 7.4): 2.7704027
• Log P: 3.9335012
• 摩尔折射率: 98.278 cm^3
• 极化性: 37.805458 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.37
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6