N-[(3R,4R)-3-hydroxy-1-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 416441
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)n(ccc1)C(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)c1cccn1C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-13(2)23-10-5-7-16(23)19(26)22-11-8-14(17(24)12-22)21-18(25)15-6-3-4-9-20-15/h3-7,9-10,13-14,17,24H,8,11-12H2,1-2H3,(H,21,25)/t14-,17-/m1/s1
• InChIKey: JLKJDCHPCQSYEK-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(1-isopropylpyrrole-2-carbonyl)piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.063708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6302474
• LogD (pH = 7.4): 0.6302643
• Log P: 0.6302646
• 摩尔折射率: 97.6945 cm^3
• 极化性: 36.982296 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.16
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4