N-[(3R,4R)-1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 447600
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cn(c(c1)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O)C)C(=O)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C19H24N4O3/c1-13(24)14-9-15(22(2)10-14)11-23-8-6-16(18(25)12-23)21-19(26)17-5-3-4-7-20-17/h3-5,7,9-10,16,18,25H,6,8,11-12H2,1-2H3,(H,21,26)/t16-,18-/m1/s1
• InChIKey: QHPDVFKNQRDEEF-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.071126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0393587
• LogD (pH = 7.4): -0.0010361263
• Log P: 0.057933457
• 摩尔折射率: 98.6008 cm^3
• 极化性: 37.552616 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: -1.15
• LOG S: -2.13
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5