1-methyl-4-{1-[(4-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}piperazine

• ChemBase编号: 334736
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: n1c([nH]cc1C)CN1CC(N2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C14H25N5/c1-12-9-15-14(16-12)11-18-4-3-13(10-18)19-7-5-17(2)6-8-19/h9,13H,3-8,10-11H2,1-2H3,(H,15,16)
• InChIKey: AQWFLKKXZBDAFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[(4-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[(4-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}piperazine
• 别名: 1-methyl-4-{1-[(4-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}piperazine

理论计算性质

JChem

• Acid pKa: 14.010581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.254281
• LogD (pH = 7.4): -1.437339
• Log P: -0.18532485
• 摩尔折射率: 78.1098 cm^3
• 极化性: 30.446728 Å^3
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.93
• LOG S: 0.58
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 3