1-(1-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 510309
• 分子式: C19H35N5
• 平均质量: 333.5147
• 单一同位素质量: 333.28924615
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)C(N1CCN(CC1)C)C)C
• InChI: InChI=1S/C19H35N5/c1-5-19-20-15(2)18(21-19)14-23-8-6-17(7-9-23)16(3)24-12-10-22(4)11-13-24/h16-17H,5-14H2,1-4H3,(H,20,21)
• InChIKey: QZFAWJLGJCTMRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-(1-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 14.463451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.835121
• LogD (pH = 7.4): -1.4494693
• Log P: 1.4222459
• 摩尔折射率: 101.8301 cm^3
• 极化性: 39.58816 Å^3
• 极化表面积: 38.4 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: 0.86
• LOG S: -1.36
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 5