1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 443981
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: C(=O)(c1c(OC2CCN(Cc3nc([nH]c3)CCCC)CC2)cccc1)N1CCCCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C25H36N4O2/c1-2-3-11-24-26-18-20(27-24)19-28-16-12-21(13-17-28)31-23-10-6-5-9-22(23)25(30)29-14-7-4-8-15-29/h5-6,9-10,18,21H,2-4,7-8,11-17,19H2,1H3,(H,26,27)
• InChIKey: KDUJFIYJVPQJAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-[2-(1-piperidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• Acid pKa: 13.286648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7955005
• LogD (pH = 7.4): 3.1754675
• Log P: 3.390952
• 摩尔折射率: 124.3009 cm^3
• 极化性: 47.858276 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.43
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6