[5-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 338775
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: N1(C2CN(Cc3oc(cc3)CO)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H31N3O4/c27-16-21-5-4-20(30-21)15-25-7-1-2-19(14-25)26-10-8-24(9-11-26)13-18-3-6-22-23(12-18)29-17-28-22/h3-6,12,19,27H,1-2,7-11,13-17H2
• InChIKey: BPDLYGNHKVPCHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5124767
• LogD (pH = 7.4): 0.41463614
• Log P: 1.8065758
• 摩尔折射率: 115.3449 cm^3
• 极化性: 45.08234 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: 7
• 质子供体: 1
• Log P: 2.54
• LOG S: -0.82
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 6