N-[2-(2-fluorophenoxy)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 431733
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(c(C(=O)NCCOc2c(F)cccc2)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)NCCOc1ccccc1F
• InChI: InChI=1S/C19H21FN4O3/c20-14-6-2-3-7-15(14)27-13-10-23-18(25)16-17(22-9-8-21-16)19(26)24-11-4-1-5-12-24/h2-3,6-9H,1,4-5,10-13H2,(H,23,25)
• InChIKey: KGJKVGGMHAUFTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-[2-(2-fluorophenoxy)ethyl]-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.4610195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3190277
• LogD (pH = 7.4): 1.3189946
• Log P: 1.319028
• 摩尔折射率: 96.7577 cm^3
• 极化性: 36.41038 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 0.93
• LOG S: -2.71
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6