N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)-N-propylbenzamide

• ChemBase编号: 626347
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(ccn1)C)CN(C(=O)c1ccc(N2CCN(CC2)C)cc1)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)N1CCN(CC1)C)Cc1nccn1C
• InChI: InChI=1S/C20H29N5O/c1-4-10-25(16-19-21-9-11-23(19)3)20(26)17-5-7-18(8-6-17)24-14-12-22(2)13-15-24/h5-9,11H,4,10,12-16H2,1-3H3
• InChIKey: KZJLRPWFMPYEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)-N-propylbenzamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)-N-propylbenzamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)-N-propylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.78139347
• LogD (pH = 7.4): 1.4713429
• Log P: 2.0085776
• 摩尔折射率: 106.4722 cm^3
• 极化性: 39.836304 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.84
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6