2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 330764
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1C(c2nccs2)CCC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C17H25N7OS/c1-13-4-8-22(9-5-13)11-15-19-20-21-24(15)12-16(25)23-7-2-3-14(23)17-18-6-10-26-17/h6,10,13-14H,2-5,7-9,11-12H2,1H3
• InChIKey: ZCEXGUPRNORKMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 4-methyl-1-[(1-{2-oxo-2-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]ethyl}-1H-tetrazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.25234625
• LogD (pH = 7.4): 0.65595955
• Log P: 0.6972391
• 摩尔折射率: 112.2294 cm^3
• 极化性: 38.04327 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.83
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5