1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazine

• ChemBase编号: 778249
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H24N4O2S/c1-20-7-6-19-17(20)13-21-8-10-22(11-9-21)18(23)16-5-4-15(25-16)14-3-2-12-24-14/h4-7,14H,2-3,8-13H2,1H3
• InChIKey: DHAUYKGZOIFJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8343834
• LogD (pH = 7.4): 1.3889513
• Log P: 1.4078655
• 摩尔折射率: 98.2233 cm^3
• 极化性: 37.36297 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.48
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4