1-[4-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase编号: 393472
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: C(=O)(N1CCN(Cc2c(c(OC)ccc2)OCCN(C)C)CC1)C(C)(C)C
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C21H35N3O3/c1-21(2,3)20(25)24-12-10-23(11-13-24)16-17-8-7-9-18(26-6)19(17)27-15-14-22(4)5/h7-9H,10-16H2,1-6H3
• InChIKey: JHPLCGASEDWIAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[4-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
• 别名: 2-(2-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-6-methoxyphenoxy)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1787355
• LogD (pH = 7.4): 1.1609911
• Log P: 2.491495
• 摩尔折射率: 109.5699 cm^3
• 极化性: 42.83416 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.06
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8