3-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 638030
• 分子式: C22H30FN5O
• 平均质量: 399.5049032
• 单一同位素质量: 399.24343883
• SMILES: n1c(nc(cc1N1CC(CCC(=O)NCc2c(F)cccc2)CCC1)C)N(C)C
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C22H30FN5O/c1-16-13-20(26-22(25-16)27(2)3)28-12-6-7-17(15-28)10-11-21(29)24-14-18-8-4-5-9-19(18)23/h4-5,8-9,13,17H,6-7,10-12,14-15H2,1-3H3,(H,24,29)
• InChIKey: HMAQTPLDQGGPOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[2-(dimethylamino)-6-methyl-4-pyrimidinyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.563748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9803017
• LogD (pH = 7.4): 3.2592428
• Log P: 3.73858
• 摩尔折射率: 115.4594 cm^3
• 极化性: 42.569225 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.69
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6