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

• ChemBase编号: 731246
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: N1(C(CN(C2CCN(c3cc4c(OCO4)cc3)CC2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H33N3O4/c1-18-2-4-22(31-18)16-27-12-11-26(15-21(27)8-13-28)19-6-9-25(10-7-19)20-3-5-23-24(14-20)30-17-29-23/h2-5,14,19,21,28H,6-13,15-17H2,1H3
• InChIKey: HLLNPMTZGNNLHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[1-(1,3-benzodioxol-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.91554236
• LogD (pH = 7.4): 0.8367412
• Log P: 1.9923548
• 摩尔折射率: 120.7358 cm^3
• 极化性: 46.4715 Å^3
• 极化表面积: 61.55 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: 6
• 质子供体: 1
• Log P: 3.28
• LOG S: -2.49
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 6