N-butyl-2-(1,4-dimethylpiperazin-2-yl)-N-[(3-methoxyphenyl)methyl]acetamide

• ChemBase编号: 546227
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(CC1N(CCN(C1)C)C)N(Cc1cc(OC)ccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)CC1CN(C)CCN1C)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H33N3O2/c1-5-6-10-23(15-17-8-7-9-19(13-17)25-4)20(24)14-18-16-21(2)11-12-22(18)3/h7-9,13,18H,5-6,10-12,14-16H2,1-4H3
• InChIKey: DFNZORKCQYLUGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(1,4-dimethylpiperazin-2-yl)-N-[(3-methoxyphenyl)methyl]acetamide
• IUPAC传统名: N-butyl-2-(1,4-dimethylpiperazin-2-yl)-N-[(3-methoxyphenyl)methyl]acetamide
• 别名: N-butyl-2-(1,4-dimethylpiperazin-2-yl)-N-(3-methoxybenzyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5613432
• LogD (pH = 7.4): 1.1849078
• Log P: 2.3431625
• 摩尔折射率: 103.0574 cm^3
• 极化性: 40.321663 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.5
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8