(3-{4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperazin-1-yl}propyl)dimethylamine

• ChemBase编号: 822260
• 分子式: C20H35N3O
• 平均质量: 333.5114
• 单一同位素质量: 333.27801276
• SMILES: c1(c(c(c(cc1C)OC)C)C)CN1CCN(CC1)CCCN(C)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)CN1CCN(CC1)CCCN(C)C
• InChI: InChI=1S/C20H35N3O/c1-16-14-20(24-6)18(3)17(2)19(16)15-23-12-10-22(11-13-23)9-7-8-21(4)5/h14H,7-13,15H2,1-6H3
• InChIKey: QGQHXQDBBLFJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperazin-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperazin-1-yl}propyl)dimethylamine
• 别名: 3-[4-(4-methoxy-2,3,6-trimethylbenzyl)piperazin-1-yl]-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9298801
• LogD (pH = 7.4): -0.026881881
• Log P: 3.2229593
• 摩尔折射率: 105.1221 cm^3
• 极化性: 40.43917 Å^3
• 极化表面积: 18.95 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: 0
• Log P: 2.59
• LOG S: -2.84
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7