N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-4-ethylpiperazine-1-carboxamide

• ChemBase编号: 601229
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: C(=O)(N1CCN(CC1)CC)Nc1cc(C(=O)N2CCCC2)ccc1Cl
• Canonical SMILES: CCN1CCN(CC1)C(=O)Nc1cc(ccc1Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C18H25ClN4O2/c1-2-21-9-11-23(12-10-21)18(25)20-16-13-14(5-6-15(16)19)17(24)22-7-3-4-8-22/h5-6,13H,2-4,7-12H2,1H3,(H,20,25)
• InChIKey: SRKGRYGHSDWWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-4-ethylpiperazine-1-carboxamide
• IUPAC传统名: N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-4-ethylpiperazine-1-carboxamide
• 别名: N-[2-chloro-5-(pyrrolidin-1-ylcarbonyl)phenyl]-4-ethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.901464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10480533
• LogD (pH = 7.4): 1.6118916
• Log P: 1.8365248
• 摩尔折射率: 101.4074 cm^3
• 极化性: 37.73255 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.72
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3