N-(2-chloro-4-fluoro-5-methylphenyl)-4-[2-(morpholin-4-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 854498
• 分子式: C18H26ClFN4O2
• 平均质量: 384.8760432
• 单一同位素质量: 384.17283199
• SMILES: C(=O)(N1CCN(CC1)CCN1CCOCC1)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: O=C(N1CCN(CC1)CCN1CCOCC1)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C18H26ClFN4O2/c1-14-12-17(15(19)13-16(14)20)21-18(25)24-6-4-22(5-7-24)2-3-23-8-10-26-11-9-23/h12-13H,2-11H2,1H3,(H,21,25)
• InChIKey: NHVMHGJYAIPUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-[2-(morpholin-4-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-[2-(morpholin-4-yl)ethyl]piperazine-1-carboxamide
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.210847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27044815
• LogD (pH = 7.4): 1.8982096
• Log P: 2.2321944
• 摩尔折射率: 102.5972 cm^3
• 极化性: 38.57693 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 1.24
• LOG S: -3.06
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4