1-methyl-4-({1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)piperazine

• ChemBase编号: 560840
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: c1(n(cnc1)C)CN1CCC(CN2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)CC1CCN(CC1)Cc1cncn1C
• InChI: InChI=1S/C16H29N5/c1-18-7-9-21(10-8-18)12-15-3-5-20(6-4-15)13-16-11-17-14-19(16)2/h11,14-15H,3-10,12-13H2,1-2H3
• InChIKey: RYINFUNNCYNKMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: -0.74
• LOG S: 0.31

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.1740437
• LogD (pH = 7.4): -2.219989
• Log P: 0.2743762
• 摩尔折射率: 88.6489 cm^3
• 极化性: 34.128807 Å^3
• 极化表面积: 27.54 Å^2