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

• ChemBase编号: 417046
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(oc(c(c1)C)C)CN1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: Cc1oc(cc1C)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H33N3O3/c1-18-12-22(30-19(18)2)16-26-7-3-4-21(15-26)27-10-8-25(9-11-27)14-20-5-6-23-24(13-20)29-17-28-23/h5-6,12-13,21H,3-4,7-11,14-17H2,1-2H3
• InChIKey: DBIWBZFJXPDZHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 4.52
• LOG S: -1.36
• 极化表面积: 41.32 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2258074
• LogD (pH = 7.4): 1.7081497
• Log P: 3.3669071
• 摩尔折射率: 118.8424 cm^3
• 极化性: 46.151627 Å^3
• 极化表面积: 41.32 Å^2
• 可自由旋转的化学键: 5