N-[(3-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-N-(propan-2-yl)pentanamide

• ChemBase编号: 594250
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N(C(=O)CCC(N1CCN(CC1)C)C)(Cc1cc(ccc1)C)C(C)C
• Canonical SMILES: CN1CCN(CC1)C(CCC(=O)N(C(C)C)Cc1cccc(c1)C)C
• InChI: InChI=1S/C21H35N3O/c1-17(2)24(16-20-8-6-7-18(3)15-20)21(25)10-9-19(4)23-13-11-22(5)12-14-23/h6-8,15,17,19H,9-14,16H2,1-5H3
• InChIKey: WXHGEXXGIUMNRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-N-(propan-2-yl)pentanamide
• IUPAC传统名: N-isopropyl-N-[(3-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)pentanamide
• 别名: N-isopropyl-N-(3-methylbenzyl)-4-(4-methylpiperazin-1-yl)pentanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0457671
• LogD (pH = 7.4): 1.7359542
• Log P: 3.1092083
• 摩尔折射率: 106.4328 cm^3
• 极化性: 41.432594 Å^3
• 极化表面积: 26.79 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: 2.46
• LOG S: -3.82
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7