2-[1-(2,2-dimethylpropyl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 525983
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: N1(C(CN(Cc2cnccc2)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cccnc1
• InChI: InChI=1S/C17H29N3O/c1-17(2,3)14-20-9-8-19(13-16(20)6-10-21)12-15-5-4-7-18-11-15/h4-5,7,11,16,21H,6,8-10,12-14H2,1-3H3
• InChIKey: FPHIEWMFPYDVJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(2,2-dimethylpropyl)-4-(3-pyridinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5400114
• LogD (pH = 7.4): 0.112876415
• Log P: 1.5960186
• 摩尔折射率: 87.4641 cm^3
• 极化性: 34.481968 Å^3
• 极化表面积: 39.6 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: 2.45
• LOG S: -0.49
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6