1-(1H-imidazol-2-ylmethyl)-4-(3-methylphenoxy)piperidine

• ChemBase编号: 739380
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1c([nH]cc1)CN1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H21N3O/c1-13-3-2-4-15(11-13)20-14-5-9-19(10-6-14)12-16-17-7-8-18-16/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3,(H,17,18)
• InChIKey: OWOFJAMWJKYVSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-4-(3-methylphenoxy)piperidine
• 别名: 1-(1H-imidazol-2-ylmethyl)-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• Acid pKa: 12.618489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83405936
• LogD (pH = 7.4): 1.9332894
• Log P: 2.0349717
• 摩尔折射率: 79.9079 cm^3
• 极化性: 31.028135 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 2.52
• LOG S: -2.32
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4