3-ethoxy-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: 437780
• 分子式: C19H34N6O2
• 平均质量: 378.51226
• 单一同位素质量: 378.27432436
• SMILES: n1(c(nnc1C1CCN(C(=O)CCOCC)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CCOCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C
• InChI: InChI=1S/C19H34N6O2/c1-4-27-14-7-18(26)25-8-5-16(6-9-25)19-21-20-17(23(19)3)15-24-12-10-22(2)11-13-24/h16H,4-15H2,1-3H3
• InChIKey: DCOPVICGCPICCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-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-ethoxy-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• 别名: 1-({5-[1-(3-ethoxypropanoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0550485
• LogD (pH = 7.4): -1.3209728
• Log P: -0.76403296
• 摩尔折射率: 108.3851 cm^3
• 极化性: 40.996887 Å^3
• 极化表面积: 66.73 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: 0
• Log P: -0.16
• LOG S: -3.13
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 7