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

• ChemBase编号: 497977
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C2CN(Cc3oc(cc3)C)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H31N3O3/c1-18-4-6-21(29-18)16-25-8-2-3-20(15-25)26-11-9-24(10-12-26)14-19-5-7-22-23(13-19)28-17-27-22/h4-7,13,20H,2-3,8-12,14-17H2,1H3
• InChIKey: YGXJQIBOWATFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(5-methyl-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): -1.6908722
• LogD (pH = 7.4): 1.2480679
• Log P: 2.8534858
• 摩尔折射率: 113.8012 cm^3
• 极化性: 44.38825 Å^3
• 极化表面积: 41.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.07
• LOG S: -0.85
• 极化表面积: 41.32 Å^2
• 可自由旋转的化学键: 5