N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 712329
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(N2CCC(NCC3CCN(Cc4oc(cc4)C)CC3)CC2)ncccn1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H31N5O/c1-17-3-4-20(27-17)16-25-11-5-18(6-12-25)15-24-19-7-13-26(14-8-19)21-22-9-2-10-23-21/h2-4,9-10,18-19,24H,5-8,11-16H2,1H3
• InChIKey: LOJICXQUIVEQFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.354564
• LogD (pH = 7.4): -2.4149315
• Log P: 1.9520115
• 摩尔折射率: 109.6756 cm^3
• 极化性: 41.59383 Å^3
• 极化表面积: 57.43 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.3
• 极化表面积: 57.43 Å^2
• 可自由旋转的化学键: 6