2-fluoro-N-{3-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-3-oxopropyl}benzamide

• ChemBase编号: 342371
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1(C(=O)CCNC(=O)c2c(F)cccc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H23FN4O2/c20-17-6-2-1-5-16(17)19(26)22-8-7-18(25)24-10-3-4-15(13-24)12-23-11-9-21-14-23/h1-2,5-6,9,11,14-15H,3-4,7-8,10,12-13H2,(H,22,26)
• InChIKey: IEQUKEXMGNBXCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{3-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 2-fluoro-N-{3-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-3-oxopropyl}benzamide
• 别名: 2-fluoro-N-{3-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-3-oxopropyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43032628
• LogD (pH = 7.4): 0.8945371
• Log P: 0.96291566
• 摩尔折射率: 96.7408 cm^3
• 极化性: 36.32893 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.33
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6