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

• ChemBase编号: 864084
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: N1(C(CN(Cc2oc(cc2)COC)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(o1)COC
• InChI: InChI=1S/C21H37N3O3/c1-17(2)23-9-6-18(7-10-23)24-12-11-22(14-19(24)8-13-25)15-20-4-5-21(27-20)16-26-3/h4-5,17-19,25H,6-16H2,1-3H3
• InChIKey: ZZIQYPDMMUOFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(methoxymethyl)furan-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-(methoxymethyl)furan-2-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(1-isopropyl-4-piperidinyl)-4-{[5-(methoxymethyl)-2-furyl]methyl}-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): -4.5125294
• LogD (pH = 7.4): -1.6111038
• Log P: 0.8476006
• 摩尔折射率: 109.9327 cm^3
• 极化性: 42.924435 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -0.17
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 6