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

• ChemBase编号: 393488
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: N1(C(CN(Cc2oc(cc2)CC)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(o1)CC
• InChI: InChI=1S/C21H37N3O2/c1-4-20-5-6-21(26-20)16-22-12-13-24(19(15-22)9-14-25)18-7-10-23(11-8-18)17(2)3/h5-6,17-19,25H,4,7-16H2,1-3H3
• InChIKey: LLWOZACAFTUASV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-ethylfuran-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-ethylfuran-2-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-ethyl-2-furyl)methyl]-1-(1-isopropyl-4-piperidinyl)-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): -3.7829242
• LogD (pH = 7.4): -0.81086767
• Log P: 1.7739065
• 摩尔折射率: 108.1618 cm^3
• 极化性: 42.16448 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: 2.83
• LOG S: -0.95
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 5