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

• ChemBase编号: 644797
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: C(=O)(c1cc2c(OCO2)cc1)NCC(Oc1ccc(CN2CCN(Cc3cnccc3)CC2)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H32N4O4/c1-21(16-30-28(33)24-6-9-26-27(15-24)35-20-34-26)36-25-7-4-22(5-8-25)18-31-11-13-32(14-12-31)19-23-3-2-10-29-17-23/h2-10,15,17,21H,11-14,16,18-20H2,1H3,(H,30,33)
• InChIKey: ZAYVWBFMSXNAEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.584662
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7034689
• LogD (pH = 7.4): 2.4466732
• Log P: 3.0267372
• 摩尔折射率: 137.8195 cm^3
• 极化性: 53.480988 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.02
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 9