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

• ChemBase编号: 314124
• 分子式: C19H26F2N4O3
• 平均质量: 396.4315464
• 单一同位素质量: 396.19729715
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H26F2N4O3/c20-15-2-1-14(11-16(15)21)13-25-4-3-22-19(28)17(25)12-18(27)24-7-5-23(6-8-24)9-10-26/h1-2,11,17,26H,3-10,12-13H2,(H,22,28)
• InChIKey: AEZICPWQKBIRRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.849812
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9354831
• LogD (pH = 7.4): -0.47027203
• Log P: -0.3523823
• 摩尔折射率: 100.3553 cm^3
• 极化性: 38.34937 Å^3
• 极化表面积: 76.12 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: 0.21
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 6