N-[(3R,4R)-3-hydroxy-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 325010
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: N1(C(=O)c2sc(cc2)COC)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C17H20N4O4S/c1-25-10-11-2-3-15(26-11)17(24)21-7-4-12(14(22)9-21)20-16(23)13-8-18-5-6-19-13/h2-3,5-6,8,12,14,22H,4,7,9-10H2,1H3,(H,20,23)/t12-,14-/m1/s1
• InChIKey: OKAQUKRGBKSTBH-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-((3R*,4R*)-3-hydroxy-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}piperidin-4-yl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500271
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.66325486
• LogD (pH = 7.4): -0.6632549
• Log P: -0.6632546
• 摩尔折射率: 95.0783 cm^3
• 极化性: 36.093117 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.47
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 5