N-[(3R,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 364072
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cc(c(cc2)F)OC)CC1)O)c1ccncc1
• Canonical SMILES: COc1cc(ccc1F)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C19H22FN3O3/c1-26-18-10-13(2-3-15(18)20)11-23-9-6-16(17(24)12-23)22-19(25)14-4-7-21-8-5-14/h2-5,7-8,10,16-17,24H,6,9,11-12H2,1H3,(H,22,25)/t16-,17-/m1/s1
• InChIKey: IHACEKHNSOBTTE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• 别名: N-[(3R*,4R*)-1-(4-fluoro-3-methoxybenzyl)-3-hydroxypiperidin-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.924219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7536975
• LogD (pH = 7.4): 0.69198316
• Log P: 0.875905
• 摩尔折射率: 95.7166 cm^3
• 极化性: 36.535667 Å^3
• 极化表面积: 74.69 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: 0.14
• LOG S: -3.25
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5