2-{4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 857249
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N1(C(CN(C2CCN(c3cc4c(cc3)CCC4)CC2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C26H37N3O2/c1-20-5-8-26(31-20)19-29-15-14-28(18-25(29)11-16-30)23-9-12-27(13-10-23)24-7-6-21-3-2-4-22(21)17-24/h5-8,17,23,25,30H,2-4,9-16,18-19H2,1H3
• InChIKey: NEFRKAQYPPHMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[1-(2,3-dihydro-1H-inden-5-yl)-4-piperidinyl]-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37725434
• LogD (pH = 7.4): 2.1682248
• Log P: 3.3768067
• 摩尔折射率: 127.8501 cm^3
• 极化性: 48.648678 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: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.22
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6