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

• ChemBase编号: 714611
• 分子式: C19H22F2N4O2
• 平均质量: 376.4003864
• 单一同位素质量: 376.1710824
• SMILES: c1(N2CC(N(Cc3cc(c(cc3)F)F)CC2)CCO)c(C(=O)N)cccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H22F2N4O2/c20-16-4-3-13(10-17(16)21)11-24-7-8-25(12-14(24)5-9-26)19-15(18(22)27)2-1-6-23-19/h1-4,6,10,14,26H,5,7-9,11-12H2,(H2,22,27)
• InChIKey: MUHARRHWOPKBSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.739479
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.54224765
• LogD (pH = 7.4): 1.5435184
• Log P: 1.5953364
• 摩尔折射率: 99.645 cm^3
• 极化性: 36.712315 Å^3
• 极化表面积: 82.69 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: 2
• Log P: 0.79
• LOG S: -2.62
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 6