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

• ChemBase编号: 685297
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: N1(Cc2ncccn2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1ncccn1
• InChI: InChI=1S/C20H24F2N4O/c21-17-6-4-16(11-18(17)22)12-25-20(27)7-5-15-3-1-10-26(13-15)14-19-23-8-2-9-24-19/h2,4,6,8-9,11,15H,1,3,5,7,10,12-14H2,(H,25,27)
• InChIKey: DSOIUFNVNLCJHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.965875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.646463
• LogD (pH = 7.4): 2.6040106
• Log P: 2.6512616
• 摩尔折射率: 100.021 cm^3
• 极化性: 37.902985 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: 1.86
• LOG S: -3.52
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7