2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 726753
• 分子式: C18H26F2N2O
• 平均质量: 324.4086464
• 单一同位素质量: 324.2013199
• SMILES: N1(CC(=O)NC(C)C)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CC(NC(=O)CN1CCCC(C1)CCc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H26F2N2O/c1-13(2)21-18(23)12-22-9-3-4-15(11-22)6-5-14-7-8-16(19)17(20)10-14/h7-8,10,13,15H,3-6,9,11-12H2,1-2H3,(H,21,23)
• InChIKey: KWABRXRSOKFFMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-N-isopropylacetamide
• 别名: 2-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.233775
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7631077
• LogD (pH = 7.4): 2.5371146
• Log P: 3.3819532
• 摩尔折射率: 88.3024 cm^3
• 极化性: 33.68813 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.04
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6