N-[(5-methylfuran-2-yl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

• ChemBase编号: 475900
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(NCc2oc(cc2)C)CC1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)N1CCC(CC1)NCc1ccc(o1)C
• InChI: InChI=1S/C22H26N4O/c1-16-6-7-21(27-16)15-24-19-9-12-26(13-10-19)20-5-3-4-18(14-20)22-8-11-23-17(2)25-22/h3-8,11,14,19,24H,9-10,12-13,15H2,1-2H3
• InChIKey: AGWXROGXEMDAQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• 别名: N-[(5-methyl-2-furyl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47823486
• LogD (pH = 7.4): 2.194953
• Log P: 3.3653636
• 摩尔折射率: 108.8491 cm^3
• 极化性: 42.49183 Å^3
• 极化表面积: 54.19 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: 1
• Log P: 3.65
• LOG S: -3.96
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5