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

• ChemBase编号: 791727
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1(c(nnc1C1CCN(C(=O)COCC)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C
• InChI: InChI=1S/C18H32N6O2/c1-4-26-14-17(25)24-7-5-15(6-8-24)18-20-19-16(22(18)3)13-23-11-9-21(2)10-12-23/h15H,4-14H2,1-3H3
• InChIKey: KQWVVXOCUMDNOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.82413
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.2920613
• LogD (pH = 7.4): -1.5579855
• Log P: -1.0010457
• 摩尔折射率: 103.6857 cm^3
• 极化性: 39.159687 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.89
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6