1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 726240
• 分子式: C18H28N6S
• 平均质量: 360.52012
• 单一同位素质量: 360.20961593
• SMILES: n1cnn(c1)CCN1CCN(Cc2scc(c2)CN2CCCC2)CC1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H28N6S/c1-2-4-22(3-1)12-17-11-18(25-14-17)13-23-7-5-21(6-8-23)9-10-24-16-19-15-20-24/h11,14-16H,1-10,12-13H2
• InChIKey: CGYXJVAKIWVETJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.57427
• LogD (pH = 7.4): -0.25457478
• Log P: 1.5648991
• 摩尔折射率: 115.7909 cm^3
• 极化性: 39.63519 Å^3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.2
• LOG S: -0.65
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 7