1-[1-(2,2-dimethylpropyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine

• ChemBase编号: 764560
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)CC(C)(C)C
• InChI: InChI=1S/C21H35N3O/c1-21(2,3)17-22-11-7-8-18(16-22)23-12-14-24(15-13-23)19-9-5-6-10-20(19)25-4/h5-6,9-10,18H,7-8,11-17H2,1-4H3
• InChIKey: RWLNQBPEXKKMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,2-dimethylpropyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• IUPAC传统名: 1-[1-(2,2-dimethylpropyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• 别名: 1-[1-(2,2-dimethylpropyl)-3-piperidinyl]-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3445029
• LogD (pH = 7.4): 1.4236237
• Log P: 3.8772511
• 摩尔折射率: 106.3725 cm^3
• 极化性: 41.39157 Å^3
• 极化表面积: 18.95 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: 3.03
• LOG S: -2.35
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4