ethyl 4-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 317528
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: n1c(c[nH]c1CCCC)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)N1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C20H35N5O2/c1-3-5-8-19-21-14-17(22-19)15-23-9-6-7-18(16-23)24-10-12-25(13-11-24)20(26)27-4-2/h14,18H,3-13,15-16H2,1-2H3,(H,21,22)
• InChIKey: XFEHAYYPIZBUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.286636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6755746
• LogD (pH = 7.4): 1.4593189
• Log P: 2.1247044
• 摩尔折射率: 107.2267 cm^3
• 极化性: 41.867474 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.71
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4