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

• ChemBase编号: 492808
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n1c([nH]c2c1cccc2)CN1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: C1CN(Cc2nc3c([nH]2)cccc3)CC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H31N5O2/c1-2-6-22-21(5-1)26-25(27-22)17-29-9-3-4-20(16-29)30-12-10-28(11-13-30)15-19-7-8-23-24(14-19)32-18-31-23/h1-2,5-8,14,20H,3-4,9-13,15-18H2,(H,26,27)
• InChIKey: NOFBLLUBGAIBSF-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)-1H-1,3-benzodiazole
• IUPAC传统名: 2-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• 别名: 2-({3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.480919
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6512466
• LogD (pH = 7.4): 1.7543621
• Log P: 2.9531024
• 摩尔折射率: 124.4981 cm^3
• 极化性: 50.098442 Å^3
• 极化表面积: 56.86 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: 3.82
• LOG S: -1.67
• 极化表面积: 56.86 Å^2
• 可自由旋转的化学键: 5