3-{2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl}-4-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 669351
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)CC1CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H29FN4O2/c22-18-3-1-2-17(12-18)15-26-7-6-23-21(28)19(26)13-20(27)25-10-8-24(9-11-25)14-16-4-5-16/h1-3,12,16,19H,4-11,13-15H2,(H,23,28)
• InChIKey: IRGLHZYRHXXZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl}-4-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl}-4-[(3-fluorophenyl)methyl]piperazin-2-one
• 别名: 3-{2-[4-(cyclopropylmethyl)-1-piperazinyl]-2-oxoethyl}-4-(3-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.522519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7790872
• LogD (pH = 7.4): 0.4389211
• Log P: 0.97559506
• 摩尔折射率: 105.7886 cm^3
• 极化性: 40.907486 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: 2.93
• LOG S: -0.6
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6