2-(4-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 448134
• 分子式: C26H39N3O2
• 平均质量: 425.60676
• 单一同位素质量: 425.3042275
• SMILES: N1(C(CN(Cc2cc(c3oc(cc3)C)ccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C26H39N3O2/c1-20(2)28-12-9-24(10-13-28)29-15-14-27(19-25(29)11-16-30)18-22-5-4-6-23(17-22)26-8-7-21(3)31-26/h4-8,17,20,24-25,30H,9-16,18-19H2,1-3H3
• InChIKey: HBFFOUINZDPCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(5-methylfuran-2-yl)phenyl]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-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[3-(5-methyl-2-furyl)benzyl]-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): -2.9805567
• LogD (pH = 7.4): 0.034529496
• Log P: 2.8986094
• 摩尔折射率: 128.774 cm^3
• 极化性: 51.324394 Å^3
• 极化表面积: 43.09 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: 4.67
• LOG S: -2.28
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6