1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(3-methylphenoxy)piperidine

• ChemBase编号: 644503
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(n(ccn1)C)CN1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H23N3O/c1-14-4-3-5-16(12-14)21-15-6-9-20(10-7-15)13-17-18-8-11-19(17)2/h3-5,8,11-12,15H,6-7,9-10,13H2,1-2H3
• InChIKey: CDUGPLLIQZLOHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-(3-methylphenoxy)piperidine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9184
• LogD (pH = 7.4): 2.131656
• Log P: 2.2586477
• 摩尔折射率: 84.8046 cm^3
• 极化性: 32.789886 Å^3
• 极化表面积: 30.29 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: 2.76
• LOG S: -2.63
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4