N-[(4-fluorophenyl)methyl]-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 477933
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: N1(Cc2ncccn2)CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1ncccn1
• InChI: InChI=1S/C20H25FN4O/c21-18-5-2-17(3-6-18)14-24-20(26)7-4-16-8-12-25(13-9-16)15-19-22-10-1-11-23-19/h1-3,5-6,10-11,16H,4,7-9,12-15H2,(H,24,26)
• InChIKey: CTJODFIDXXZEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.773614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2279247
• LogD (pH = 7.4): 2.3560872
• Log P: 2.431321
• 摩尔折射率: 99.8816 cm^3
• 极化性: 38.205994 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.28
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7