[(5-chlorofuran-2-yl)methyl](methyl)[(1-methylpiperidin-3-yl)methyl]amine

• ChemBase编号: 432306
• 分子式: C13H21ClN2O
• 平均质量: 256.77164
• 单一同位素质量: 256.13424098
• SMILES: c1(oc(cc1)CN(CC1CN(CCC1)C)C)Cl
• Canonical SMILES: CN(Cc1ccc(o1)Cl)CC1CCCN(C1)C
• InChI: InChI=1S/C13H21ClN2O/c1-15-7-3-4-11(8-15)9-16(2)10-12-5-6-13(14)17-12/h5-6,11H,3-4,7-10H2,1-2H3
• InChIKey: GBYPWTPVUZYQJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chlorofuran-2-yl)methyl](methyl)[(1-methylpiperidin-3-yl)methyl]amine
• IUPAC传统名: [(5-chlorofuran-2-yl)methyl](methyl)[(1-methylpiperidin-3-yl)methyl]amine
• 别名: 1-(5-chloro-2-furyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.110504
• LogD (pH = 7.4): -0.4809591
• Log P: 1.8229082
• 摩尔折射率: 71.9678 cm^3
• 极化性: 28.03674 Å^3
• 极化表面积: 19.62 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.38
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4