N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-4-(4-methylpiperazin-1-yl)pentanamide

• ChemBase编号: 516520
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(CCN(CC1)C)C(CCC(=O)N(CCOc1cc(cc(c1)C)C)C)C
• Canonical SMILES: CN1CCN(CC1)C(CCC(=O)N(CCOc1cc(C)cc(c1)C)C)C
• InChI: InChI=1S/C21H35N3O2/c1-17-14-18(2)16-20(15-17)26-13-12-23(5)21(25)7-6-19(3)24-10-8-22(4)9-11-24/h14-16,19H,6-13H2,1-5H3
• InChIKey: ZFLFBTDSENZEFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-4-(4-methylpiperazin-1-yl)pentanamide
• IUPAC传统名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-4-(4-methylpiperazin-1-yl)pentanamide
• 别名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-4-(4-methylpiperazin-1-yl)pentanamide

理论计算性质

Provided by Chembridge

• LOG S: -4.18
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 2.74

JChem

• 摩尔折射率: 108.2462 cm^3
• 极化性: 42.013897 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.294618
• LogD (pH = 7.4): 1.395569
• Log P: 2.7688231