N-(2-chloro-5-fluorophenyl)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

• ChemBase编号: 539456
• 分子式: C18H21ClFN3O3
• 平均质量: 381.8290432
• 单一同位素质量: 381.12554745
• SMILES: C(=O)(N1CC(N(Cc2occc2)CC1)CCO)Nc1cc(ccc1Cl)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)Nc1cc(F)ccc1Cl
• InChI: InChI=1S/C18H21ClFN3O3/c19-16-4-3-13(20)10-17(16)21-18(25)23-7-6-22(14(11-23)5-8-24)12-15-2-1-9-26-15/h1-4,9-10,14,24H,5-8,11-12H2,(H,21,25)
• InChIKey: MDRLCCOVKQFUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-5-fluorophenyl)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-chloro-5-fluorophenyl)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• 别名: N-(2-chloro-5-fluorophenyl)-4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.782155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0485553
• LogD (pH = 7.4): 2.0757456
• Log P: 2.1329734
• 摩尔折射率: 98.2938 cm^3
• 极化性: 36.912247 Å^3
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.55
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 5