N-(3,4-dimethylphenyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-amine

• ChemBase编号: 780174
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(oc(cc1)COC)CN1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H28N2O2/c1-15-6-7-17(11-16(15)2)21-18-5-4-10-22(12-18)13-19-8-9-20(24-19)14-23-3/h6-9,11,18,21H,4-5,10,12-14H2,1-3H3
• InChIKey: OYLMSOZYPOBJJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80863047
• LogD (pH = 7.4): 2.5799267
• Log P: 3.5375733
• 摩尔折射率: 100.0126 cm^3
• 极化性: 37.67401 Å^3
• 极化表面积: 37.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.29
• 极化表面积: 37.64 Å^2
• 可自由旋转的化学键: 5