N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 456083
• 分子式: C21H26F2N4O2
• 平均质量: 404.4535464
• 单一同位素质量: 404.20238253
• SMILES: n1(CC(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)nccc1C
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C21H26F2N4O2/c1-15-8-9-25-27(15)14-21(29)26-10-2-3-16(13-26)5-7-20(28)24-12-17-4-6-18(22)19(23)11-17/h4,6,8-9,11,16H,2-3,5,7,10,12-14H2,1H3,(H,24,28)
• InChIKey: HNQSWSAILUNTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(5-methylpyrazol-1-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.81

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.130398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9295821
• LogD (pH = 7.4): 1.9299009
• Log P: 1.9299049
• 摩尔折射率: 117.0566 cm^3
• 极化性: 39.844353 Å^3
• 极化表面积: 67.23 Å^2