1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 346634
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: c1(n(ccn1)CC)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H30N4/c1-3-24-15-12-21-20(24)17-23-13-7-10-19(16-23)22(2)14-11-18-8-5-4-6-9-18/h4-6,8-9,12,15,19H,3,7,10-11,13-14,16-17H2,1-2H3
• InChIKey: FNFQBUXEHLVNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0057634
• LogD (pH = 7.4): 0.71534115
• Log P: 2.9471664
• 摩尔折射率: 101.1257 cm^3
• 极化性: 39.19567 Å^3
• 极化表面积: 24.3 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: 3.34
• LOG S: -2.41
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6