N-(3-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-oxopropyl)acetamide

• ChemBase编号: 316892
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C(=O)CCNC(=O)C)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C18H25FN2O2/c1-14(22)20-10-9-18(23)21-11-3-5-16(13-21)8-7-15-4-2-6-17(19)12-15/h2,4,6,12,16H,3,5,7-11,13H2,1H3,(H,20,22)
• InChIKey: YKGDGNJULWYARR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-oxopropyl)acetamide
• IUPAC传统名: N-(3-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-oxopropyl)acetamide
• 别名: N-(3-{3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.854785
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9297754
• LogD (pH = 7.4): 1.9297755
• Log P: 1.9297755
• 摩尔折射率: 87.8892 cm^3
• 极化性: 33.71091 Å^3
• 极化表面积: 49.41 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: 2.46
• LOG S: -3.59
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6