2-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]acetamide

• ChemBase编号: 332749
• 分子式: C29H34N4O4
• 平均质量: 502.60466
• 单一同位素质量: 502.25800559
• SMILES: N1(Cc2cnccc2)CCN(Cc2ccc(OC(CNC(=O)Cc3cc4c(OCO4)cc3)C)cc2)CC1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCC(Oc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C29H34N4O4/c1-22(17-31-29(34)16-24-6-9-27-28(15-24)36-21-35-27)37-26-7-4-23(5-8-26)19-32-11-13-33(14-12-32)20-25-3-2-10-30-18-25/h2-10,15,18,22H,11-14,16-17,19-21H2,1H3,(H,31,34)
• InChIKey: JDIMOIYABLVVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-[2-(4-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}phenoxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.000555
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6836344
• LogD (pH = 7.4): 2.4268384
• Log P: 3.0069027
• 摩尔折射率: 141.8709 cm^3
• 极化性: 55.538624 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.27
• LOG S: -2.77
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 10