3,4-difluoro-N-{[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}benzamide

• ChemBase编号: 470066
• 分子式: C18H18F2N4O
• 平均质量: 344.3585264
• 单一同位素质量: 344.14486766
• SMILES: C(=O)(c1cc(c(cc1)F)F)NCC1=CCN(Cc2ncccn2)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)NCC1=CCN(CC1)Cc1ncccn1
• InChI: InChI=1S/C18H18F2N4O/c19-15-3-2-14(10-16(15)20)18(25)23-11-13-4-8-24(9-5-13)12-17-21-6-1-7-22-17/h1-4,6-7,10H,5,8-9,11-12H2,(H,23,25)
• InChIKey: ZDMDRUKKOCNARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-difluoro-N-{[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}benzamide
• IUPAC传统名: 3,4-difluoro-N-{[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}benzamide
• 别名: 3,4-difluoro-N-{[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.173491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3984888
• LogD (pH = 7.4): 1.845732
• Log P: 1.8558226
• 摩尔折射率: 92.1416 cm^3
• 极化性: 33.787056 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.63
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5