{1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 681214
• 分子式: C17H27FN4O2
• 平均质量: 338.4202832
• 单一同位素质量: 338.21180434
• SMILES: n1c(N2CC(CO)(CCC2)CCOC)ncc(c1N1CCCC1)F
• Canonical SMILES: COCCC1(CO)CCCN(C1)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C17H27FN4O2/c1-24-10-6-17(13-23)5-4-9-22(12-17)16-19-11-14(18)15(20-16)21-7-2-3-8-21/h11,23H,2-10,12-13H2,1H3
• InChIKey: SKAJHZDGPLLQCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066479
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9289631
• LogD (pH = 7.4): 2.0493586
• Log P: 2.0511513
• 摩尔折射率: 93.6637 cm^3
• 极化性: 34.334568 Å^3
• 极化表面积: 61.72 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: 2.69
• LOG S: -3.96
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6