1-methyl-N-(2-phenylethyl)-N-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperidin-4-amine

• ChemBase编号: 770151
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: c1(n(cnc1)C(C)C)CN(C1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cncn1C(C)C)CCc1ccccc1
• InChI: InChI=1S/C21H32N4/c1-18(2)25-17-22-15-21(25)16-24(20-10-12-23(3)13-11-20)14-9-19-7-5-4-6-8-19/h4-8,15,17-18,20H,9-14,16H2,1-3H3
• InChIKey: AYYVWFMGJVIWDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.026261
• LogD (pH = 7.4): 0.48927334
• Log P: 2.753173
• 摩尔折射率: 106.3158 cm^3
• 极化性: 41.040638 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.35
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7