(4S)-3,3,4-trimethyl-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidin-4-ol

• ChemBase编号: 534601
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H22N4O2/c1-16(2)12-20(10-9-17(16,3)23)15(22)14-11-21(19-18-14)13-7-5-4-6-8-13/h4-8,11,23H,9-10,12H2,1-3H3/t17-/m0/s1
• InChIKey: GPXAGFCDQCTFTM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-(1-phenyl-1,2,3-triazole-4-carbonyl)piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.503878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9323425
• LogD (pH = 7.4): 1.9323426
• Log P: 1.9323426
• 摩尔折射率: 88.3983 cm^3
• 极化性: 33.994675 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.48
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2