3-[4-(3-methylphenyl)piperazin-1-yl]-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}propanamide

• ChemBase编号: 548178
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(ncc1)CNC(=O)CCN1CCN(c2cc(ccc2)C)CC1)C(C)C
• Canonical SMILES: O=C(NCc1nccn1C(C)C)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H31N5O/c1-17(2)26-10-8-22-20(26)16-23-21(27)7-9-24-11-13-25(14-12-24)19-6-4-5-18(3)15-19/h4-6,8,10,15,17H,7,9,11-14,16H2,1-3H3,(H,23,27)
• InChIKey: KXVYDVVYECLWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}propanamide
• IUPAC传统名: N-[(1-isopropylimidazol-2-yl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-[(1-isopropyl-1H-imidazol-2-yl)methyl]-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.808101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76827437
• LogD (pH = 7.4): 1.4130659
• Log P: 2.2497888
• 摩尔折射率: 110.0393 cm^3
• 极化性: 41.82285 Å^3
• 极化表面积: 53.4 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: 1.98
• LOG S: -3.58
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7