{1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 710229
• 分子式: C17H25FN4O2
• 平均质量: 336.4044032
• 单一同位素质量: 336.19615428
• SMILES: n1c(N2CC(CC=C)(CO)CCC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: C=CCC1(CO)CCCN(C1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C17H25FN4O2/c1-2-4-17(13-23)5-3-6-22(12-17)16-19-11-14(18)15(20-16)21-7-9-24-10-8-21/h2,11,23H,1,3-10,12-13H2
• InChIKey: IFWQRYSIUQEVCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: [3-allyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.0606785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.24813
• LogD (pH = 7.4): 2.3593502
• Log P: 2.3609862
• 摩尔折射率: 93.1624 cm^3
• 极化性: 34.086437 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 2.82
• LOG S: -4.06
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5