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

• ChemBase编号: 766977
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n(ccn1)CC)CN1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)Cc1nccn1CC
• InChI: InChI=1S/C19H27N3O2/c1-3-22-12-10-20-19(22)14-21-11-4-5-16(13-21)15-24-18-8-6-17(23-2)7-9-18/h6-10,12,16H,3-5,11,13-15H2,1-2H3
• InChIKey: RHIGQWGBFGJCLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(4-methoxyphenoxymethyl)piperidine
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-3-(4-methoxyphenoxymethyl)piperidine
• 别名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-[(4-methoxyphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7311731
• LogD (pH = 7.4): 2.1857648
• Log P: 2.4465206
• 摩尔折射率: 95.6944 cm^3
• 极化性: 37.21934 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.28
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7