[(5-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 494921
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2oc(cc2)COC)CCC1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C18H27N5O3/c1-21(2)11-16-19-20-17(22(16)3)13-6-5-9-23(10-13)18(24)15-8-7-14(26-15)12-25-4/h7-8,13H,5-6,9-12H2,1-4H3
• InChIKey: RSZCPMSIHRWGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(5-{1-[5-(methoxymethyl)-2-furoyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2023985
• LogD (pH = 7.4): -0.21593226
• Log P: -0.16474529
• 摩尔折射率: 100.7856 cm^3
• 极化性: 37.270065 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.23
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 6