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

• ChemBase编号: 828517
• 分子式: C17H28N8O
• 平均质量: 360.45722
• 单一同位素质量: 360.23860756
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CCn1nnnc1C)C
• InChI: InChI=1S/C17H28N8O/c1-14-19-20-21-25(14)9-6-16(26)24-8-4-5-15(13-24)17-18-7-10-23(17)12-11-22(2)3/h7,10,15H,4-6,8-9,11-13H2,1-3H3
• InChIKey: CZWBTLKTASJENL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: N,N-dimethyl-2-(2-{1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.9810772
• LogD (pH = 7.4): -2.0256023
• Log P: -0.49629307
• 摩尔折射率: 112.3284 cm^3
• 极化性: 37.62387 Å^3
• 极化表面积: 84.97 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: -0.7
• LOG S: -2.54
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7