3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 857194
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2ccc(F)cc2)nc(nc(c1)C)C
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C22H27FN4O2/c1-15-13-20(26-16(2)25-15)22(29)27-11-9-17(10-12-27)5-8-21(28)24-14-18-3-6-19(23)7-4-18/h3-4,6-7,13,17H,5,8-12,14H2,1-2H3,(H,24,28)
• InChIKey: LGCKINWUOQFLQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.614786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3775399
• LogD (pH = 7.4): 2.3776433
• Log P: 2.3776448
• 摩尔折射率: 109.5439 cm^3
• 极化性: 41.24034 Å^3
• 极化表面积: 75.19 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: 1.66
• LOG S: -5.7
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6