N-[4-(4-{[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 863342
• 分子式: C28H28N6O3
• 平均质量: 496.56032
• 单一同位素质量: 496.22228879
• SMILES: [nH]1c(nnc1CNC1CCN(c2ccc(NC(=O)c3cc4c(OCO4)cc3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccc(cc1)N1CCC(CC1)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C28H28N6O3/c35-28(20-6-11-24-25(16-20)37-18-36-24)30-22-7-9-23(10-8-22)34-14-12-21(13-15-34)29-17-26-31-27(33-32-26)19-4-2-1-3-5-19/h1-11,16,21,29H,12-15,17-18H2,(H,30,35)(H,31,32,33)
• InChIKey: JMNVSQSLYBDCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[4-(4-{[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[4-(4-{[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino}-1-piperidinyl)phenyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.438787
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.7940023
• LogD (pH = 7.4): 2.46877
• Log P: 2.838993
• 摩尔折射率: 154.1556 cm^3
• 极化性: 54.180843 Å^3
• 极化表面积: 104.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.89
• LOG S: -6.01
• 极化表面积: 104.4 Å^2
• 可自由旋转的化学键: 7