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

• ChemBase编号: 634448
• 分子式: C20H27F2N3O3
• 平均质量: 395.4434864
• 单一同位素质量: 395.20204818
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H27F2N3O3/c1-28-13-14-4-7-24(8-5-14)19(26)11-18-20(27)23-6-9-25(18)12-15-2-3-16(21)17(22)10-15/h2-3,10,14,18H,4-9,11-13H2,1H3,(H,23,27)
• InChIKey: YDLZGYQIPLTZPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.844094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7252926
• LogD (pH = 7.4): 0.90944165
• Log P: 0.91238695
• 摩尔折射率: 101.3064 cm^3
• 极化性: 38.714325 Å^3
• 极化表面积: 61.88 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: 1.49
• LOG S: -1.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5