2-{4-[(5-methylfuran-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 626972
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: N1(C(CN(Cc2oc(cc2)C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(o1)C
• InChI: InChI=1S/C20H35N3O2/c1-16(2)22-9-6-18(7-10-22)23-12-11-21(14-19(23)8-13-24)15-20-5-4-17(3)25-20/h4-5,16,18-19,24H,6-15H2,1-3H3
• InChIKey: LAFGJPMDJBPLAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[(5-methyl-2-furyl)methyl]-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): -4.3522973
• LogD (pH = 7.4): -1.3667787
• Log P: 1.251384
• 摩尔折射率: 103.6378 cm^3
• 极化性: 40.32186 Å^3
• 极化表面积: 43.09 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: 2.57
• LOG S: -0.56
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 5