N-[(3R,4R)-1-[(5-ethylpyridin-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 410162
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)Cc1ncc(cc1)CC)O)c1ccncc1
• Canonical SMILES: CCc1ccc(nc1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C19H24N4O2/c1-2-14-3-4-16(21-11-14)12-23-10-7-17(18(24)13-23)22-19(25)15-5-8-20-9-6-15/h3-6,8-9,11,17-18,24H,2,7,10,12-13H2,1H3,(H,22,25)/t17-,18-/m1/s1
• InChIKey: SXRQTQAQUMOFDN-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(5-ethylpyridin-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(5-ethylpyridin-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-1-[(5-ethylpyridin-2-yl)methyl]-3-hydroxypiperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.924173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5400862
• LogD (pH = 7.4): 0.62873363
• Log P: 0.7126638
• 摩尔折射率: 96.0001 cm^3
• 极化性: 37.02925 Å^3
• 极化表面积: 78.35 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: -0.27
• LOG S: -1.46
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5