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

• ChemBase编号: 756946
• 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(Cc2c(ccc(c2)OC)F)CC1)O)c1ncccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1)F
• InChI: InChI=1S/C19H22FN3O3/c1-26-14-5-6-15(20)13(10-14)11-23-9-7-16(18(24)12-23)22-19(25)17-4-2-3-8-21-17/h2-6,8,10,16,18,24H,7,9,11-12H2,1H3,(H,22,25)/t16-,18-/m1/s1
• InChIKey: IQSNXXWKAAMODY-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.077715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14287153
• LogD (pH = 7.4): 1.144694
• Log P: 1.2617553
• 摩尔折射率: 95.3446 cm^3
• 极化性: 36.540432 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: 0.45
• LOG S: -2.21
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5