2-[4-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 608281
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)COc2ccc(CN(Cc3oc(cc3)C)C)cc2)CCCCC1
• Canonical SMILES: CN(Cc1ccc(o1)C)Cc1ccc(cc1)OCC(=O)N1CCCCC1
• InChI: InChI=1S/C21H28N2O3/c1-17-6-9-20(26-17)15-22(2)14-18-7-10-19(11-8-18)25-16-21(24)23-12-4-3-5-13-23/h6-11H,3-5,12-16H2,1-2H3
• InChIKey: KCDNZBOMDMBJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethanone
• 别名: N-methyl-1-(5-methyl-2-furyl)-N-[4-(2-oxo-2-piperidin-1-ylethoxy)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.586706
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25803286
• LogD (pH = 7.4): 2.020368
• Log P: 2.7100112
• 摩尔折射率: 103.0593 cm^3
• 极化性: 39.64207 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.64
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7