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

• ChemBase编号: 476041
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C16H25N7O2/c1-13-18-19-20-23(13)9-5-15(24)21-7-3-14(4-8-21)16-17-6-10-22(16)11-12-25-2/h6,10,14H,3-5,7-9,11-12H2,1-2H3
• InChIKey: JJKSNCQQKBHLCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2-methoxyethyl)-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-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3902355
• LogD (pH = 7.4): -0.74732
• Log P: -0.7178206
• 摩尔折射率: 105.5068 cm^3
• 极化性: 34.98943 Å^3
• 极化表面积: 90.96 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: -0.89
• LOG S: -2.28
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 7