N-[4-({4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 671976
• 分子式: C25H24F4N4O
• 平均质量: 472.4778728
• 单一同位素质量: 472.18862429
• SMILES: n1c(C(F)(F)F)ncc(c1C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)c1cc(F)ccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)F)C(F)(F)F
• InChI: InChI=1S/C25H24F4N4O/c1-16(34)31-21-7-5-17(6-8-21)15-33-11-9-18(10-12-33)23-22(19-3-2-4-20(26)13-19)14-30-24(32-23)25(27,28)29/h2-8,13-14,18H,9-12,15H2,1H3,(H,31,34)
• InChIKey: YLLZJPWMNDCVKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide
• 别名: N-[4-({4-[5-(3-fluorophenyl)-2-(trifluoromethyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0209403
• LogD (pH = 7.4): 3.7626314
• Log P: 5.1042237
• 摩尔折射率: 123.5029 cm^3
• 极化性: 46.37084 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -6.85
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5