3-amino-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 348785
• 分子式: C17H31N7O
• 平均质量: 349.47434
• 单一同位素质量: 349.25900865
• SMILES: n1(c(nnc1C1CCN(C(=O)CCN)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: NCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C
• InChI: InChI=1S/C17H31N7O/c1-21-9-11-23(12-10-21)13-15-19-20-17(22(15)2)14-4-7-24(8-5-14)16(25)3-6-18/h14H,3-13,18H2,1-2H3
• InChIKey: WDBGNHZJANRXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-amino-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• 别名: 3-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -7.0959163
• LogD (pH = 7.4): -4.1391034
• Log P: -1.8708493
• 摩尔折射率: 100.5428 cm^3
• 极化性: 38.141495 Å^3
• 极化表面积: 83.52 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: 6
• 质子供体: 1
• Log P: -1.28
• LOG S: -1.97
• 极化表面积: 83.52 Å^2
• 可自由旋转的化学键: 5