1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 759252
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: N1(C(=O)Cc2cn(cc2)C)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H29FN4O/c1-24-10-8-18(16-24)15-22(28)27-9-4-5-19(17-27)25-11-13-26(14-12-25)21-7-3-2-6-20(21)23/h2-3,6-8,10,16,19H,4-5,9,11-15,17H2,1H3
• InChIKey: ICVXQNLENYWVSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(1-methylpyrrol-3-yl)ethanone
• 别名: 1-(2-fluorophenyl)-4-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2316884
• LogD (pH = 7.4): 2.713055
• Log P: 2.9201145
• 摩尔折射率: 110.632 cm^3
• 极化性: 41.71775 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.22
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 4