1-[(5-chlorofuran-2-yl)methyl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 677344
• 分子式: C15H20ClN3O
• 平均质量: 293.7918
• 单一同位素质量: 293.12948996
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2oc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(o1)CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C15H20ClN3O/c1-12-17-6-9-19(12)10-13-4-7-18(8-5-13)11-14-2-3-15(16)20-14/h2-3,6,9,13H,4-5,7-8,10-11H2,1H3
• InChIKey: UDORHJWYRLIIMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chlorofuran-2-yl)methyl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-[(5-chlorofuran-2-yl)methyl]-4-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 1-[(5-chloro-2-furyl)methyl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.4623449
• LogD (pH = 7.4): 1.0282569
• Log P: 1.7926985
• 摩尔折射率: 80.4287 cm^3
• 极化性: 30.931019 Å^3
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.11
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 4