1-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4-(pyridin-2-ylmethyl)piperazine

• ChemBase编号: 454937
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H23N3O2S/c23-19(18-7-6-17(25-18)16-5-3-13-24-16)22-11-9-21(10-12-22)14-15-4-1-2-8-20-15/h1-2,4,6-8,16H,3,5,9-14H2
• InChIKey: QTUTZLLERSRTRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4-(pyridin-2-ylmethyl)piperazine
• IUPAC传统名: 1-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-(2-pyridinylmethyl)-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): 1.9455799
• LogD (pH = 7.4): 2.09108
• Log P: 2.0932925
• 摩尔折射率: 98.3657 cm^3
• 极化性: 37.866306 Å^3
• 极化表面积: 45.67 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: 0.67
• LOG S: -1.08
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4