1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 544551
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: s1c(ccc1CN1CCN(Cc2cnccc2)CC1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(s1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H27N3OS/c1-2-13-24-19(5-1)20-7-6-18(25-20)16-23-11-9-22(10-12-23)15-17-4-3-8-21-14-17/h3-4,6-8,14,19H,1-2,5,9-13,15-16H2
• InChIKey: OPAZYVNCFCJUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-(pyridin-3-ylmethyl)-4-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9809148
• LogD (pH = 7.4): 2.668805
• Log P: 3.0997937
• 摩尔折射率: 103.1598 cm^3
• 极化性: 40.213715 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -0.49
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5