N-(2,5-difluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide

• ChemBase编号: 848956
• 分子式: C18H26F2N4O2
• 平均质量: 368.4214464
• 单一同位素质量: 368.20238253
• SMILES: C(=O)(N1CCC(N2CCN(CC2)CCO)CC1)Nc1cc(ccc1F)F
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)C(=O)Nc1cc(F)ccc1F
• InChI: InChI=1S/C18H26F2N4O2/c19-14-1-2-16(20)17(13-14)21-18(26)24-5-3-15(4-6-24)23-9-7-22(8-10-23)11-12-25/h1-2,13,15,25H,3-12H2,(H,21,26)
• InChIKey: BFIGAYIBTFIJIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-difluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2,5-difluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide
• 别名: N-(2,5-difluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.193446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.052262
• LogD (pH = 7.4): -0.29447246
• Log P: 0.7939904
• 摩尔折射率: 97.6174 cm^3
• 极化性: 36.383404 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.51
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 4