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

• ChemBase编号: 751533
• 分子式: C21H28F2N4O2
• 平均质量: 406.4694264
• 单一同位素质量: 406.2180326
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC1CC1)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H28F2N4O2/c22-17-4-3-16(11-18(17)23)14-27-6-5-24-21(29)19(27)12-20(28)26-9-7-25(8-10-26)13-15-1-2-15/h3-4,11,15,19H,1-2,5-10,12-14H2,(H,24,29)
• InChIKey: DPKOCNSQEQNJOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.850601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3173957
• LogD (pH = 7.4): 0.5905958
• Log P: 1.118297
• 摩尔折射率: 106.005 cm^3
• 极化性: 40.62291 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: 3.0
• LOG S: -0.94
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6