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

• ChemBase编号: 318645
• 分子式: C17H28N8O
• 平均质量: 360.45722
• 单一同位素质量: 360.23860756
• SMILES: n1(nnnc1C)CC(=O)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)Cn1nnnc1C)C
• InChI: InChI=1S/C17H28N8O/c1-14-19-20-21-25(14)13-16(26)24-9-4-6-15(12-24)17-18-7-11-23(17)10-5-8-22(2)3/h7,11,15H,4-6,8-10,12-13H2,1-3H3
• InChIKey: XTSOHIDLYUXJAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.756625
• LogD (pH = 7.4): -2.9431953
• Log P: -0.67334604
• 摩尔折射率: 112.4944 cm^3
• 极化性: 37.623672 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: -0.65
• LOG S: -2.58
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7