1-{4-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenyl}ethan-1-one

• ChemBase编号: 449949
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(C(=O)C)cc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(cc1)C(=O)C)CN(C)C
• InChI: InChI=1S/C21H31N5O/c1-5-26-20(15-24(3)4)22-23-21(26)19-10-12-25(13-11-19)14-17-6-8-18(9-7-17)16(2)27/h6-9,19H,5,10-15H2,1-4H3
• InChIKey: LNRAFNKTOVZPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenyl}ethanone
• 别名: 1-{4-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.086916
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9147688
• LogD (pH = 7.4): 0.8201337
• Log P: 1.3811826
• 摩尔折射率: 111.9264 cm^3
• 极化性: 42.010677 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.28
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7