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

• ChemBase编号: 336802
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C15H18N4O3/c20-8-12-5-6-19(7-13(12)21)15(22)11-3-1-10(2-4-11)14-16-9-17-18-14/h1-4,9,12-13,20-21H,5-8H2,(H,16,17,18)/t12-,13+/m1/s1
• InChIKey: SSKDVIZUTRBJTD-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.44034
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.024720764
• LogD (pH = 7.4): -0.028496008
• Log P: -0.024628948
• 摩尔折射率: 93.0074 cm^3
• 极化性: 30.952599 Å^3
• 极化表面积: 102.34 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: 5
• 质子供体: 3
• Log P: -1.03
• LOG S: -1.83
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 3