1-(1H-imidazol-2-ylmethyl)-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 714388
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(c1c(OC2CCN(Cc3ncc[nH]3)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ncc[nH]1)N1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c26-21(25-12-4-1-5-13-25)18-6-2-3-7-19(18)27-17-8-14-24(15-9-17)16-20-22-10-11-23-20/h2-3,6-7,10-11,17H,1,4-5,8-9,12-16H2,(H,22,23)
• InChIKey: DYRAGIHLMHMQTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.57
• 极化表面积: 61.46 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.618488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5593601
• LogD (pH = 7.4): 1.5867702
• Log P: 1.6699088
• 摩尔折射率: 105.8805 cm^3
• 极化性: 40.570717 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5