4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}benzamide

• ChemBase编号: 494360
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: n12c(nnc1CCC2)CNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C24H28N6O2/c31-24(26-16-23-28-27-22-5-3-13-30(22)23)18-6-8-20(9-7-18)32-21-10-14-29(15-11-21)17-19-4-1-2-12-25-19/h1-2,4,6-9,12,21H,3,5,10-11,13-17H2,(H,26,31)
• InChIKey: AJFRNPGZCRRFBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}benzamide
• IUPAC传统名: 4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}benzamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.900823
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.86517537
• LogD (pH = 7.4): 0.6002597
• Log P: 0.7974313
• 摩尔折射率: 123.2242 cm^3
• 极化性: 46.38817 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.29
• LOG S: -4.94
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7