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

• ChemBase编号: 365457
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: c1(onc(c1)C)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1onc(c1)C
• InChI: InChI=1S/C20H25F2N3O2/c1-14-9-17(27-24-14)13-25-8-2-3-15(12-25)5-7-20(26)23-11-16-4-6-18(21)19(22)10-16/h4,6,9-10,15H,2-3,5,7-8,11-13H2,1H3,(H,23,26)
• InChIKey: OCLJIWLYMXWPSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.008088055
• LogD (pH = 7.4): 1.763321
• Log P: 2.5414042
• 摩尔折射率: 99.757 cm^3
• 极化性: 37.47168 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.862806
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 1.74
• LOG S: -3.44
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1