N-[(3R,4R)-3-hydroxy-1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 610531
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: N1(C(=O)c2ccc(SC)cc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C18H20N4O3S/c1-26-13-4-2-12(3-5-13)18(25)22-9-6-14(16(23)11-22)21-17(24)15-10-19-7-8-20-15/h2-5,7-8,10,14,16,23H,6,9,11H2,1H3,(H,21,24)/t14-,16-/m1/s1
• InChIKey: JQLDCLGSHLZVDK-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[4-(methylthio)benzoyl]piperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.043864626
• LogD (pH = 7.4): 0.04386469
• Log P: 0.043865006
• 摩尔折射率: 99.5961 cm^3
• 极化性: 37.830193 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.11
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4