N-[1-(4-fluorophenyl)piperidin-4-yl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 719325
• 分子式: C22H27FN4O3
• 平均质量: 414.4731832
• 单一同位素质量: 414.20671896
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(c2ccc(cc2)F)CC1)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NC1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN4O3/c23-17-1-3-19(4-2-17)26-9-5-18(6-10-26)25-21(28)13-20-22(29)24-8-11-27(20)14-16-7-12-30-15-16/h1-4,7,12,15,18,20H,5-6,8-11,13-14H2,(H,24,29)(H,25,28)
• InChIKey: LEYUTFJMXXCVQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)piperidin-4-yl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)piperidin-4-yl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[1-(4-fluorophenyl)-4-piperidinyl]-2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.705553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59734696
• LogD (pH = 7.4): 1.1690587
• Log P: 1.182394
• 摩尔折射率: 111.3628 cm^3
• 极化性: 42.217735 Å^3
• 极化表面积: 77.82 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: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -2.48
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 6