N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 505825
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: C(=O)(c1c(ncnc1)CCC)NC1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)NC1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H24F2N4O/c1-2-3-19-18(11-23-13-24-19)20(27)25-17-4-6-26(7-5-17)12-14-8-15(21)10-16(22)9-14/h8-11,13,17H,2-7,12H2,1H3,(H,25,27)
• InChIKey: MLIOPJMWNXCFBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-4-propylpyrimidine-5-carboxamide
• 别名: N-[1-(3,5-difluorobenzyl)piperidin-4-yl]-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.311414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8216931
• LogD (pH = 7.4): 2.2573001
• Log P: 2.4372096
• 摩尔折射率: 101.0133 cm^3
• 极化性: 37.626717 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.69
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6