5-{[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 707983
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C(CN(Cc2cnc(N(C)C)cc2)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H30N4O/c1-21(2)16-24(15-17-6-11-20(22-14-17)23(3)4)12-13-25(21)18-7-9-19(26-5)10-8-18/h6-11,14H,12-13,15-16H2,1-5H3
• InChIKey: VUGMSKBMCQYVQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]methyl}-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1183751
• LogD (pH = 7.4): 2.9072478
• Log P: 3.6771917
• 摩尔折射率: 109.2547 cm^3
• 极化性: 41.2012 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.62
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5