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

• ChemBase编号: 829252
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: n12c(nnc1CCC2)CNC(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C26H31N5O2/c32-26(27-19-25-29-28-24-7-4-15-31(24)25)21-8-10-22(11-9-21)33-23-13-17-30(18-14-23)16-12-20-5-2-1-3-6-20/h1-3,5-6,8-11,23H,4,7,12-19H2,(H,27,32)
• InChIKey: WROFFCQXZLBLGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-phenylethyl)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-(2-phenylethyl)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-phenylethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.900823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8920388
• LogD (pH = 7.4): 0.7680485
• Log P: 2.222293
• 摩尔折射率: 130.6583 cm^3
• 极化性: 49.047245 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.96
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8