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

• ChemBase编号: 457367
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C(=O)(c1c(OC2CCN(Cc3n(ccn3)CC)CC2)cccc1)N1CCCCC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C23H32N4O2/c1-2-26-17-12-24-22(26)18-25-15-10-19(11-16-25)29-21-9-5-4-8-20(21)23(28)27-13-6-3-7-14-27/h4-5,8-9,12,17,19H,2-3,6-7,10-11,13-16,18H2,1H3
• InChIKey: UGCYSJCVFDCGOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98890674
• LogD (pH = 7.4): 2.1443675
• Log P: 2.250393
• 摩尔折射率: 115.5258 cm^3
• 极化性: 44.17198 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.77
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5