1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 830812
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: c1([nH]c(nc1C)CC)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCC(C1)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C21H32N4/c1-4-21-22-17(2)20(23-21)16-25-13-8-11-19(15-25)24(3)14-12-18-9-6-5-7-10-18/h5-7,9-10,19H,4,8,11-16H2,1-3H3,(H,22,23)
• InChIKey: SSBBLWPLOULJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.463429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.435508
• LogD (pH = 7.4): 0.82309186
• Log P: 3.1684878
• 摩尔折射率: 105.69 cm^3
• 极化性: 40.965714 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.52
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6