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

• ChemBase编号: 705406
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCCC1=O)CCn1nnnc1C
• InChI: InChI=1S/C15H24N6O2/c1-12-16-17-18-21(12)10-6-15(23)19-8-4-13(5-9-19)11-20-7-2-3-14(20)22/h13H,2-11H2,1H3
• InChIKey: BRGZVPKZPLWLQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2275146
• LogD (pH = 7.4): -1.2275138
• Log P: -1.2275138
• 摩尔折射率: 97.8105 cm^3
• 极化性: 32.138187 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.08
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5