1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 618056
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1C(c2noc(c2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C17H25N7O2/c1-13-10-14(19-26-13)15-6-2-3-9-23(15)17(25)12-24-16(18-20-21-24)11-22-7-4-5-8-22/h10,15H,2-9,11-12H2,1H3
• InChIKey: KRHARDKLUOATMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 2-(5-methylisoxazol-3-yl)-1-{[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetyl}piperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5722363
• LogD (pH = 7.4): 0.2877311
• Log P: 0.32383937
• 摩尔折射率: 109.2149 cm^3
• 极化性: 36.18345 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.33
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 5