1-{1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 634949
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CC(N3C(=O)CCC3)CCC2)cc1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C18H22N6O2/c1-22-20-17(19-21-22)13-6-8-14(9-7-13)18(26)23-10-2-4-15(12-23)24-11-3-5-16(24)25/h6-9,15H,2-5,10-12H2,1H3
• InChIKey: HMBGISMKXCIVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3678278
• LogD (pH = 7.4): 1.367828
• Log P: 1.367828
• 摩尔折射率: 119.9048 cm^3
• 极化性: 36.610252 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.2
• LOG S: -2.92
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3