N-({1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl}methyl)-4-fluorobenzamide

• ChemBase编号: 568043
• 分子式: C21H31FN4O2
• 平均质量: 390.4948432
• 单一同位素质量: 390.24310447
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H31FN4O2/c1-2-24-10-12-25(13-11-24)16-20(27)26-9-3-4-17(15-26)14-23-21(28)18-5-7-19(22)8-6-18/h5-8,17H,2-4,9-16H2,1H3,(H,23,28)
• InChIKey: OYTDDHDNXVKRAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• IUPAC传统名: N-({1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• 别名: N-({1-[(4-ethyl-1-piperazinyl)acetyl]-3-piperidinyl}methyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3296461
• LogD (pH = 7.4): 0.42061284
• Log P: 1.0415481
• 摩尔折射率: 108.9187 cm^3
• 极化性: 41.417583 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 0.94
• LOG S: -2.19
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5