dimethyl({4-methyl-5-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 364033
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1c(noc1c1ccccc1)N1CC(c2n(c(nn2)CN(C)C)C)CCC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H25N7O/c1-24(2)13-16-21-22-17(25(16)3)15-10-7-11-26(12-15)19-20-18(27-23-19)14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3
• InChIKey: XGAHJDROZAKENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0764006
• LogD (pH = 7.4): 2.1122878
• Log P: 2.1708636
• 摩尔折射率: 118.1706 cm^3
• 极化性: 39.59226 Å^3
• 极化表面积: 76.11 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: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.12
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5