3-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 695795
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(nnc[nH]1)C1CCN(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C21H30N6O/c1-17-3-2-4-19(15-17)26-13-11-25(12-14-26)8-7-20(28)27-9-5-18(6-10-27)21-22-16-23-24-21/h2-4,15-16,18H,5-14H2,1H3,(H,22,23,24)
• InChIKey: OWNHPQBXOKHCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: 1-(3-methylphenyl)-4-{3-oxo-3-[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]propyl}piperazine

理论计算性质

JChem

• Acid pKa: 9.896936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4679786
• LogD (pH = 7.4): 0.30389437
• Log P: 1.0087444
• 摩尔折射率: 113.3854 cm^3
• 极化性: 42.13885 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.37
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 5