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

• ChemBase编号: 392568
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(c1c(OC2CCN(Cc3n(ccn3)C)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1nccn1C)N1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c1-24-16-11-23-21(24)17-25-14-9-18(10-15-25)28-20-8-4-3-7-19(20)22(27)26-12-5-2-6-13-26/h3-4,7-8,11,16,18H,2,5-6,9-10,12-15,17H2,1H3
• InChIKey: QTRKUXHPCHGMMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(1-methyl-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): 0.65640897
• LogD (pH = 7.4): 1.7917702
• Log P: 1.8935848
• 摩尔折射率: 110.7772 cm^3
• 极化性: 42.330856 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.57
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5