N-[(3-chlorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-N-propylpentanamide

• ChemBase编号: 845241
• 分子式: C20H32ClN3O
• 平均质量: 365.94058
• 单一同位素质量: 365.22339034
• SMILES: N1(CCN(CC1)C)C(CCC(=O)N(Cc1cc(Cl)ccc1)CCC)C
• Canonical SMILES: CCCN(C(=O)CCC(N1CCN(CC1)C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H32ClN3O/c1-4-10-24(16-18-6-5-7-19(21)15-18)20(25)9-8-17(2)23-13-11-22(3)12-14-23/h5-7,15,17H,4,8-14,16H2,1-3H3
• InChIKey: NSHYOAVNOGHBEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-N-propylpentanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-N-propylpentanamide
• 别名: N-(3-chlorobenzyl)-4-(4-methylpiperazin-1-yl)-N-propylpentanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24233772
• LogD (pH = 7.4): 1.9325248
• Log P: 3.305779
• 摩尔折射率: 106.3016 cm^3
• 极化性: 41.50238 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.34
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8