methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 626662
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1c(noc1CN(CC1CCN(Cc2oc(cc2)C)CC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H28N4O2/c1-17-8-9-20(27-17)15-26-12-10-18(11-13-26)14-25(2)16-21-23-22(24-28-21)19-6-4-3-5-7-19/h3-9,18H,10-16H2,1-2H3
• InChIKey: CDKNWKIRBXDUHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6153693
• LogD (pH = 7.4): 1.8145245
• Log P: 3.6477523
• 摩尔折射率: 122.3772 cm^3
• 极化性: 42.83424 Å^3
• 极化表面积: 58.54 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: 6
• 质子供体: 0
• Log P: 3.57
• LOG S: -2.91
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 7