1-(1H-imidazol-4-ylmethyl)-4-(2-methoxyphenoxy)piperidine

• ChemBase编号: 693137
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(c[nH]c1)CN1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H21N3O2/c1-20-15-4-2-3-5-16(15)21-14-6-8-19(9-7-14)11-13-10-17-12-18-13/h2-5,10,12,14H,6-9,11H2,1H3,(H,17,18)
• InChIKey: TXIYWQAVGGSHFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12115888
• LogD (pH = 7.4): 1.1804999
• Log P: 1.3721844
• 摩尔折射率: 81.4807 cm^3
• 极化性: 31.77592 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.47
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5