1-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

• ChemBase编号: 647918
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCN(CC1)CCn1cccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C19H25N3O2S/c23-19(18-6-5-17(25-18)16-4-3-15-24-16)22-13-11-21(12-14-22)10-9-20-7-1-2-8-20/h1-2,5-8,16H,3-4,9-15H2
• InChIKey: OONNQKQRARGVIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3918495
• LogD (pH = 7.4): 2.532371
• Log P: 2.610301
• 摩尔折射率: 100.1767 cm^3
• 极化性: 38.237247 Å^3
• 极化表面积: 37.71 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: 0
• Log P: 1.78
• LOG S: -3.34
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5