[(1S)-1-{3-[(3,4-dimethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl}ethyl](methyl)amine

• ChemBase编号: 574396
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(n(nc(n1)Cc1cc(c(cc1)OC)OC)C1CCN(CC1)C)[C@@H](NC)C
• Canonical SMILES: CN[C@H](c1nc(nn1C1CCN(CC1)C)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H31N5O2/c1-14(21-2)20-22-19(23-25(20)16-8-10-24(3)11-9-16)13-15-6-7-17(26-4)18(12-15)27-5/h6-7,12,14,16,21H,8-11,13H2,1-5H3/t14-/m0/s1
• InChIKey: QQBHAEQGGUWMAI-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: [(1S)-1-{3-[(3,4-dimethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl}ethyl](methyl)amine
• IUPAC传统名: [(1S)-1-{5-[(3,4-dimethoxyphenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl}ethyl](methyl)amine
• 别名: (1S)-1-[3-(3,4-dimethoxybenzyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.261842
• LogD (pH = 7.4): 0.17953937
• Log P: 1.848175
• 摩尔折射率: 118.9282 cm^3
• 极化性: 41.458385 Å^3
• 极化表面积: 64.44 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: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.27
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 7