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

• ChemBase编号: 646293
• 分子式: C18H34N6O
• 平均质量: 350.50216
• 单一同位素质量: 350.27940974
• SMILES: n1(c(nnc1C1CCN(C(=O)CCN(CC)CC)CC1)CN(C)C)C
• Canonical SMILES: CCN(CCC(=O)N1CCC(CC1)c1nnc(n1C)CN(C)C)CC
• InChI: InChI=1S/C18H34N6O/c1-6-23(7-2)11-10-17(25)24-12-8-15(9-13-24)18-20-19-16(22(18)5)14-21(3)4/h15H,6-14H2,1-5H3
• InChIKey: VBUGVFOWJVQAFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.65024
• LogD (pH = 7.4): -2.5182421
• Log P: -0.18872456
• 摩尔折射率: 104.0592 cm^3
• 极化性: 39.17814 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.48
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 8