3-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 764643
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: N1(c2ncc(cc2)Cl)CCN(CCC(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(NCc1ccco1)CCN1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H21ClN4O2/c18-14-3-4-16(19-12-14)22-9-7-21(8-10-22)6-5-17(23)20-13-15-2-1-11-24-15/h1-4,11-12H,5-10,13H2,(H,20,23)
• InChIKey: ZJJWMRSAIXQYGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide
• 别名: 3-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.490945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28834587
• LogD (pH = 7.4): 1.396874
• Log P: 1.8256882
• 摩尔折射率: 94.0045 cm^3
• 极化性: 35.66764 Å^3
• 极化表面积: 61.61 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.2
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6