N-[(3R,4R)-3-hydroxy-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 543502
• 分子式: C16H16F3N5O3
• 平均质量: 383.3251496
• 单一同位素质量: 383.12052406
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N5O3/c17-16(18,19)13-7-11(22-23-13)15(27)24-6-3-10(12(25)8-24)21-14(26)9-1-4-20-5-2-9/h1-2,4-5,7,10,12,25H,3,6,8H2,(H,21,26)(H,22,23)/t10-,12-/m1/s1
• InChIKey: NVUXYKFMOMLSON-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-((3R*,4R*)-3-hydroxy-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidin-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 8.33709
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.26834688
• LogD (pH = 7.4): -0.31096363
• Log P: -0.2646461
• 摩尔折射率: 88.5327 cm^3
• 极化性: 32.033924 Å^3
• 极化表面积: 111.21 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: 5
• 质子供体: 3
• Log P: -1.43
• LOG S: -2.08
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 4