{1-[6-(dimethylamino)pyrimidin-4-yl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 509581
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(N2CC(CO)(CCOc3ccccc3)CCC2)cc(ncn1)N(C)C
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc(c1)N(C)C)CCOc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-23(2)18-13-19(22-16-21-18)24-11-6-9-20(14-24,15-25)10-12-26-17-7-4-3-5-8-17/h3-5,7-8,13,16,25H,6,9-12,14-15H2,1-2H3
• InChIKey: VZBIQOLWWGYQJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[6-(dimethylamino)pyrimidin-4-yl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[6-(dimethylamino)pyrimidin-4-yl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[6-(dimethylamino)pyrimidin-4-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.066528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7438365
• LogD (pH = 7.4): 2.9748032
• Log P: 3.1093485
• 摩尔折射率: 105.7825 cm^3
• 极化性: 39.38637 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.38
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7