1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 773299
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(C2CN(Cc3oc(cc3)CC)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H33N3O3/c1-2-21-6-7-22(30-21)17-26-9-3-4-20(16-26)27-12-10-25(11-13-27)15-19-5-8-23-24(14-19)29-18-28-23/h5-8,14,20H,2-4,9-13,15-18H2,1H3
• InChIKey: CABYTVMWCWYOSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(5-ethyl-2-furyl)methyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1202384
• LogD (pH = 7.4): 1.8203768
• Log P: 3.3760083
• 摩尔折射率: 118.3252 cm^3
• 极化性: 46.229824 Å^3
• 极化表面积: 41.32 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: 0
• Log P: 4.6
• LOG S: -1.23
• 极化表面积: 41.32 Å^2
• 可自由旋转的化学键: 5