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

• ChemBase编号: 382941
• 分子式: C22H38N4O
• 平均质量: 374.56332
• 单一同位素质量: 374.30456186
• SMILES: N1(CC(N(CC(C)(C)C)CC1)CCO)C1CCN(CC1)Cc1ncccc1
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H38N4O/c1-22(2,3)18-26-14-13-25(17-21(26)9-15-27)20-7-11-24(12-8-20)16-19-6-4-5-10-23-19/h4-6,10,20-21,27H,7-9,11-18H2,1-3H3
• InChIKey: SRVNFTTXZDQRHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5977776
• LogD (pH = 7.4): -0.3822127
• Log P: 1.7042966
• 摩尔折射率: 112.393 cm^3
• 极化性: 44.496056 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -0.87
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 7