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

• ChemBase编号: 771835
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(CC(=O)NCCCc2ccc(cc2)OC)CN(CC1)C)C
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)CC1CN(C)CCN1C
• InChI: InChI=1S/C18H29N3O2/c1-20-11-12-21(2)16(14-20)13-18(22)19-10-4-5-15-6-8-17(23-3)9-7-15/h6-9,16H,4-5,10-14H2,1-3H3,(H,19,22)
• InChIKey: YYYSYLMBBGGQDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.969429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4470265
• LogD (pH = 7.4): 0.27898726
• Log P: 1.5288173
• 摩尔折射率: 93.6431 cm^3
• 极化性: 36.63667 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.26
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7