2-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]amino}-1-(3-fluorophenyl)ethan-1-ol

• ChemBase编号: 495763
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(N2CCC(NCC(c3cc(F)ccc3)O)CC2)nc(cc(n1)C)C
• Canonical SMILES: Fc1cccc(c1)C(CNC1CCN(CC1)c1nc(C)cc(n1)C)O
• InChI: InChI=1S/C19H25FN4O/c1-13-10-14(2)23-19(22-13)24-8-6-17(7-9-24)21-12-18(25)15-4-3-5-16(20)11-15/h3-5,10-11,17-18,21,25H,6-9,12H2,1-2H3
• InChIKey: WOBALWDXDRPRSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]amino}-1-(3-fluorophenyl)ethan-1-ol
• IUPAC传统名: 2-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]amino}-1-(3-fluorophenyl)ethanol
• 别名: 2-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]amino}-1-(3-fluorophenyl)ethanol

理论计算性质

JChem

• Acid pKa: 13.996096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2971649
• LogD (pH = 7.4): -0.022741256
• Log P: 1.9799039
• 摩尔折射率: 97.2278 cm^3
• 极化性: 36.76163 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.28
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5