3-{1-[(5-chlorofuran-2-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 439735
• 分子式: C18H28ClN3O2
• 平均质量: 353.88682
• 单一同位素质量: 353.18700483
• SMILES: N1(C(=O)CCC2CN(Cc3oc(cc3)Cl)CCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1ccc(o1)Cl
• InChI: InChI=1S/C18H28ClN3O2/c1-20-9-11-22(12-10-20)18(23)7-4-15-3-2-8-21(13-15)14-16-5-6-17(19)24-16/h5-6,15H,2-4,7-14H2,1H3
• InChIKey: GDGSUAUCFMPEBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chlorofuran-2-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-chlorofuran-2-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(5-chloro-2-furyl)methyl]piperidin-3-yl}propanoyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1863441
• LogD (pH = 7.4): 0.92285657
• Log P: 1.5657082
• 摩尔折射率: 96.9442 cm^3
• 极化性: 37.73862 Å^3
• 极化表面积: 39.93 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: 2.18
• LOG S: -3.64
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5