1-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(2-methylphenoxymethyl)piperidine

• ChemBase编号: 714591
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(n(cnc1)CC)CN1CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: CCn1cncc1CN1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C19H27N3O/c1-3-22-15-20-11-18(22)13-21-10-6-8-17(12-21)14-23-19-9-5-4-7-16(19)2/h4-5,7,9,11,15,17H,3,6,8,10,12-14H2,1-2H3
• InChIKey: AIRHRQPRKLDSSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(2-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-[(3-ethylimidazol-4-yl)methyl]-3-(2-methylphenoxymethyl)piperidine
• 别名: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-[(2-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.59890246
• LogD (pH = 7.4): 2.2064962
• Log P: 2.9644477
• 摩尔折射率: 94.8229 cm^3
• 极化性: 36.478626 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.91
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6