3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propan-1-one

• ChemBase编号: 430586
• 分子式: C12H19ClN4O2
• 平均质量: 286.75786
• 单一同位素质量: 286.11965355
• SMILES: n1c(n[nH]c1CCC(=O)N1C[C@H]([C@](CC1)(O)C)C)Cl
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C12H19ClN4O2/c1-8-7-17(6-5-12(8,2)19)10(18)4-3-9-14-11(13)16-15-9/h8,19H,3-7H2,1-2H3,(H,14,15,16)/t8-,12+/m1/s1
• InChIKey: IGVOPTNCLSZPFB-PELKAZGASA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propan-1-one
• 别名: (3R*,4S*)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.375557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16519286
• LogD (pH = 7.4): 0.12320667
• Log P: 0.16575733
• 摩尔折射率: 74.1466 cm^3
• 极化性: 27.87989 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.03
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3