1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazine

• ChemBase编号: 824036
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: n1c(csc1C)CN1CCN(Cc2oc(cc2)C2OCCCC2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C19H27N3O2S/c1-15-20-16(14-25-15)12-21-7-9-22(10-8-21)13-17-5-6-19(24-17)18-4-2-3-11-23-18/h5-6,14,18H,2-4,7-13H2,1H3
• InChIKey: WWCGHNUCMQFRID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazine
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.593194
• LogD (pH = 7.4): 1.9663993
• Log P: 2.1157224
• 摩尔折射率: 100.038 cm^3
• 极化性: 38.862507 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.7
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5