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

• ChemBase编号: 350446
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cc(c(cc2)F)C)CC1)O)c1ccncc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C19H22FN3O2/c1-13-10-14(2-3-16(13)20)11-23-9-6-17(18(24)12-23)22-19(25)15-4-7-21-8-5-15/h2-5,7-8,10,17-18,24H,6,9,11-12H2,1H3,(H,22,25)/t17-,18-/m1/s1
• InChIKey: CSBRCHWXGJFOBD-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.92422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5009991
• LogD (pH = 7.4): 1.1607891
• Log P: 1.5469977
• 摩尔折射率: 94.2946 cm^3
• 极化性: 35.75829 Å^3
• 极化表面积: 65.46 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: 0.74
• LOG S: -2.34
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4