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

• ChemBase编号: 649644
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(oc(cc1)CN1CCN(c2ncc(cc2)Cl)CC1)C1OCCCC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C19H24ClN3O2/c20-15-4-7-19(21-13-15)23-10-8-22(9-11-23)14-16-5-6-18(25-16)17-3-1-2-12-24-17/h4-7,13,17H,1-3,8-12,14H2
• InChIKey: SLNXMLAJBKQYEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazine
• 别名: 1-(5-chloropyridin-2-yl)-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): 1.9750922
• LogD (pH = 7.4): 3.2782676
• Log P: 3.39987
• 摩尔折射率: 99.7584 cm^3
• 极化性: 38.079014 Å^3
• 极化表面积: 41.74 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: 3.05
• LOG S: -3.44
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4