N-(cyclopropylmethyl)-2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide

• ChemBase编号: 478277
• 分子式: C20H27F2N3O2
• 平均质量: 379.4440864
• 单一同位素质量: 379.20713356
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)CC1CC1
• InChI: InChI=1S/C20H27F2N3O2/c1-2-8-25(12-14-3-4-14)19(26)11-18-20(27)23-7-9-24(18)13-15-5-6-16(21)17(22)10-15/h5-6,10,14,18H,2-4,7-9,11-13H2,1H3,(H,23,27)
• InChIKey: KBFIDLWLOVHJFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide
• 别名: N-(cyclopropylmethyl)-2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 13.006419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9634149
• LogD (pH = 7.4): 2.1475656
• Log P: 2.1505077
• 摩尔折射率: 99.2275 cm^3
• 极化性: 37.977253 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -2.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6