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

• ChemBase编号: 338982
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2cc3c(OCC3)cc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C20H27N5O2/c1-23(2)13-18-21-22-19(24(18)3)16-5-4-9-25(12-16)20(26)15-6-7-17-14(11-15)8-10-27-17/h6-7,11,16H,4-5,8-10,12-13H2,1-3H3
• InChIKey: LIJXUPWGACPNMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17620607
• LogD (pH = 7.4): 0.8102605
• Log P: 0.86144745
• 摩尔折射率: 106.7229 cm^3
• 极化性: 39.53906 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.68
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4