3-{1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 568209
• 分子式: C18H28FN5O2
• 平均质量: 365.4456232
• 单一同位素质量: 365.22270338
• SMILES: n1c(N2CCC(CCC(=O)N3CCOCC3)CC2)ncc(c1N(C)C)F
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C18H28FN5O2/c1-22(2)17-15(19)13-20-18(21-17)24-7-5-14(6-8-24)3-4-16(25)23-9-11-26-12-10-23/h13-14H,3-12H2,1-2H3
• InChIKey: JTWOGPIDMAYEHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 5-fluoro-N,N-dimethyl-2-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6729771
• LogD (pH = 7.4): 1.8079097
• Log P: 1.8099586
• 摩尔折射率: 100.3035 cm^3
• 极化性: 36.780888 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 3.19
• LOG S: -3.5
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5