2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-(pyridine-2-carbonyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 588220
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)c2ncccc2)CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)C(=O)c1ccccn1
• InChI: InChI=1S/C20H32N4O2/c1-16(2)22-10-6-17(7-11-22)24-13-12-23(15-18(24)8-14-25)20(26)19-5-3-4-9-21-19/h3-5,9,16-18,25H,6-8,10-15H2,1-2H3
• InChIKey: GWYWFJJFOWBTDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-(pyridine-2-carbonyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-(pyridine-2-carbonyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(1-isopropyl-4-piperidinyl)-4-(2-pyridinylcarbonyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.398893
• LogD (pH = 7.4): -1.592389
• Log P: 0.5163496
• 摩尔折射率: 103.8974 cm^3
• 极化性: 40.26493 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.2
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5