(3S,4R)-3-ethyl-4-methyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 667158
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C17H22N4O2/c1-3-14-10-21(9-8-17(14,2)23)16(22)13-6-4-12(5-7-13)15-18-11-19-20-15/h4-7,11,14,23H,3,8-10H2,1-2H3,(H,18,19,20)/t14-,17+/m0/s1
• InChIKey: QTHDANSETSCGKC-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.440646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6098541
• LogD (pH = 7.4): 1.606081
• Log P: 1.6099453
• 摩尔折射率: 100.5823 cm^3
• 极化性: 33.985283 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: 1.47
• LOG S: -2.75
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3