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

• ChemBase编号: 769247
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2cc3c(occ3)cc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1ccc2c(c1)cco2)C
• InChI: InChI=1S/C20H27N5O/c1-23(2)14-19-21-22-20(24(19)3)17-5-4-9-25(13-17)12-15-6-7-18-16(11-15)8-10-26-18/h6-8,10-11,17H,4-5,9,12-14H2,1-3H3
• InChIKey: WHOMCYRDOAWGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(1-benzofuran-5-ylmethyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3158326
• LogD (pH = 7.4): 0.39897615
• Log P: 1.781758
• 摩尔折射率: 105.4621 cm^3
• 极化性: 40.821472 Å^3
• 极化表面积: 50.33 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: 2.21
• LOG S: -2.66
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5