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

• ChemBase编号: 632977
• 分子式: C21H36N6O
• 平均质量: 388.55014
• 单一同位素质量: 388.2950598
• SMILES: C(=O)(C1CN(C2CCN(Cc3nc([nH]c3)C)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C21H36N6O/c1-17-22-14-19(23-17)16-25-8-5-20(6-9-25)27-7-3-4-18(15-27)21(28)26-12-10-24(2)11-13-26/h14,18,20H,3-13,15-16H2,1-2H3,(H,22,23)
• InChIKey: HOTNWVIZTRPQAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)piperazine
• IUPAC传统名: 1-methyl-4-(1-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)piperazine
• 别名: 1'-[(2-methyl-1H-imidazol-4-yl)methyl]-3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 58.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -3.09

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.442782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.2795167
• LogD (pH = 7.4): -3.0462294
• Log P: -0.2559375
• 摩尔折射率: 112.8187 cm^3
• 极化性: 43.81275 Å^3
• 极化表面积: 58.71 Å^2