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

• ChemBase编号: 665961
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: c1(n(ccn1)CC)CN(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CCn1ccnc1CN(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C21H32N4/c1-3-25-15-12-22-21(25)18-24(14-11-19-8-5-4-6-9-19)17-20-10-7-13-23(2)16-20/h4-6,8-9,12,15,20H,3,7,10-11,13-14,16-18H2,1-2H3
• InChIKey: ZFGYZZZMSGJZJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.595047
• LogD (pH = 7.4): 0.82271147
• Log P: 2.991921
• 摩尔折射率: 106.0657 cm^3
• 极化性: 41.041744 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -1.44
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7