2-[4-(pentan-3-yl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 743607
• 分子式: C19H39N3O
• 平均质量: 325.53246
• 单一同位素质量: 325.30931288
• SMILES: N1(C(CN(CC1)C(CC)CC)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)C(CC)CC
• InChI: InChI=1S/C19H39N3O/c1-5-17(6-2)21-12-13-22(19(15-21)9-14-23)18-7-10-20(11-8-18)16(3)4/h16-19,23H,5-15H2,1-4H3
• InChIKey: GXBSRBDJAQAGBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pentan-3-yl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-(pentan-3-yl)piperazin-2-yl]ethanol
• 别名: 2-[4-(1-ethylpropyl)-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5708632
• LogD (pH = 7.4): -1.8129587
• Log P: 2.0855308
• 摩尔折射率: 99.7 cm^3
• 极化性: 39.486984 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: 0.06
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4