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

• ChemBase编号: 542667
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N1(C(CN(CC1)Cc1ncccc1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccccn1
• InChI: InChI=1S/C20H34N4O/c1-17(2)23-10-6-19(7-11-23)24-13-12-22(16-20(24)8-14-25)15-18-5-3-4-9-21-18/h3-5,9,17,19-20,25H,6-8,10-16H2,1-2H3
• InChIKey: SKYZCRGZSJLSNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.034037
• LogD (pH = 7.4): -1.4153808
• Log P: 0.8553755
• 摩尔折射率: 103.4181 cm^3
• 极化性: 40.80627 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -0.39
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5