(1S)-1-[3-cyclopropyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-2-(4-methoxyphenyl)ethan-1-amine

• ChemBase编号: 567932
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nc(nn1C1CCN(CC1)C)C1CC1)[C@H](Cc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)C[C@@H](c1nc(nn1C1CCN(CC1)C)C1CC1)N
• InChI: InChI=1S/C20H29N5O/c1-24-11-9-16(10-12-24)25-20(22-19(23-25)15-5-6-15)18(21)13-14-3-7-17(26-2)8-4-14/h3-4,7-8,15-16,18H,5-6,9-13,21H2,1-2H3/t18-/m0/s1
• InChIKey: AQDXXOKSSAXAAB-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-[3-cyclopropyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-2-(4-methoxyphenyl)ethan-1-amine
• IUPAC传统名: (1S)-1-[5-cyclopropyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine
• 别名: (1S)-1-[3-cyclopropyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-2-(4-methoxyphenyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3400056
• LogD (pH = 7.4): 0.14238104
• Log P: 2.2117946
• 摩尔折射率: 114.9867 cm^3
• 极化性: 39.977234 Å^3
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.15
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 6