N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 404147
• 分子式: C18H27ClN4O
• 平均质量: 350.88618
• 单一同位素质量: 350.18733918
• SMILES: c1(N2CCN(CC2)CC)c(NC(=O)CN2CCCC2)cccc1Cl
• Canonical SMILES: CCN1CCN(CC1)c1c(cccc1Cl)NC(=O)CN1CCCC1
• InChI: InChI=1S/C18H27ClN4O/c1-2-21-10-12-23(13-11-21)18-15(19)6-5-7-16(18)20-17(24)14-22-8-3-4-9-22/h5-7H,2-4,8-14H2,1H3,(H,20,24)
• InChIKey: ASJPXPYEXRIDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.945914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8411075
• LogD (pH = 7.4): 2.0434577
• Log P: 2.4242682
• 摩尔折射率: 101.9231 cm^3
• 极化性: 38.228664 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.22
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5