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

• ChemBase编号: 638359
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: n1(c(nnc1C1CCN(C(=O)CCCn2cncc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCCn1cncc1)CN(C)C
• InChI: InChI=1S/C19H31N7O/c1-4-26-17(14-23(2)3)21-22-19(26)16-7-11-25(12-8-16)18(27)6-5-10-24-13-9-20-15-24/h9,13,15-16H,4-8,10-12,14H2,1-3H3
• InChIKey: VNOJGSVLQRYCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-4-(imidazol-1-yl)butan-1-one
• 别名: 1-(4-ethyl-5-{1-[4-(1H-imidazol-1-yl)butanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9360461
• LogD (pH = 7.4): -0.48809955
• Log P: -0.36858892
• 摩尔折射率: 107.987 cm^3
• 极化性: 40.38633 Å^3
• 极化表面积: 72.08 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: 0.26
• LOG S: -3.46
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 8