3-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-ol

• ChemBase编号: 721981
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(C2CN(CC(CO)(C)C)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: OCC(CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC)(C)C
• InChI: InChI=1S/C21H35N3O2/c1-21(2,17-25)16-22-10-4-5-19(15-22)24-13-11-23(12-14-24)18-6-8-20(26-3)9-7-18/h6-9,19,25H,4-5,10-17H2,1-3H3
• InChIKey: CMELNRRWBCRIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-ol
• 别名: 3-{3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92437935
• LogD (pH = 7.4): 0.50863165
• Log P: 2.59648
• 摩尔折射率: 108.1472 cm^3
• 极化性: 41.987995 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.97
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5