N-[3-(4-methylpiperazin-1-yl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 742501
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: s1c(C(=O)NCCCN2CCN(CC2)C)ccc1C1OCCC1
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H27N3O2S/c1-19-9-11-20(12-10-19)8-3-7-18-17(21)16-6-5-15(23-16)14-4-2-13-22-14/h5-6,14H,2-4,7-13H2,1H3,(H,18,21)
• InChIKey: ZHJFCGYKLYHPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylpiperazin-1-yl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[3-(4-methylpiperazin-1-yl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[3-(4-methylpiperazin-1-yl)propyl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.88887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.486975
• LogD (pH = 7.4): 0.2708998
• Log P: 1.359948
• 摩尔折射率: 94.42 cm^3
• 极化性: 36.224827 Å^3
• 极化表面积: 44.81 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: 0.36
• LOG S: -1.97
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6