N-[2-(diethylamino)ethyl]-N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 741562
• 分子式: C17H33N7O
• 平均质量: 351.49022
• 单一同位素质量: 351.27465871
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)Cn1nnnc1CN1CCC(CC1)C)C)CC
• InChI: InChI=1S/C17H33N7O/c1-5-22(6-2)12-11-21(4)17(25)14-24-16(18-19-20-24)13-23-9-7-15(3)8-10-23/h15H,5-14H2,1-4H3
• InChIKey: VONLIRLDRRWXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-[2-(diethylamino)ethyl]-N-methyl-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.8017638
• LogD (pH = 7.4): -1.3065759
• Log P: 0.35531342
• 摩尔折射率: 113.3114 cm^3
• 极化性: 38.39777 Å^3
• 极化表面积: 70.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 2.32
• LOG S: 0.37
• 极化表面积: 70.39 Å^2