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

• ChemBase编号: 507123
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C2CN(Cc3c(O)cccc3)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Oc1ccccc1CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H31N3O3/c28-22-6-2-1-4-20(22)16-26-9-3-5-21(17-26)27-12-10-25(11-13-27)15-19-7-8-23-24(14-19)30-18-29-23/h1-2,4,6-8,14,21,28H,3,5,9-13,15-18H2
• InChIKey: RDZWGTGTUFYKHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.354252
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5823386
• LogD (pH = 7.4): 1.0883965
• Log P: 2.087178
• 摩尔折射率: 118.2415 cm^3
• 极化性: 46.36711 Å^3
• 极化表面积: 48.41 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: 1
• Log P: 3.68
• LOG S: -1.24
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5