N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 335145
• 分子式: C21H24F2N4O2S
• 平均质量: 434.5026664
• 单一同位素质量: 434.15880347
• SMILES: N1(C(=O)CSc2ncccn2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C21H24F2N4O2S/c22-17-6-4-16(11-18(17)23)12-26-19(28)7-5-15-3-1-10-27(13-15)20(29)14-30-21-24-8-2-9-25-21/h2,4,6,8-9,11,15H,1,3,5,7,10,12-14H2,(H,26,28)
• InChIKey: UTNAVUXNCWVUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(2-pyrimidinylthio)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.0265255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.374578
• LogD (pH = 7.4): 2.3746417
• Log P: 2.3746426
• 摩尔折射率: 112.5203 cm^3
• 极化性: 42.565456 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -5.2
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8