N-[(3R,4R)-3-hydroxy-1-{2-[(trifluoromethyl)sulfanyl]acetyl}piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 843239
• 分子式: C14H16F3N3O3S
• 平均质量: 363.3553496
• 单一同位素质量: 363.08644705
• SMILES: N1(C(=O)CSC(F)(F)F)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)CSC(F)(F)F
• InChI: InChI=1S/C14H16F3N3O3S/c15-14(16,17)24-8-12(22)20-6-4-9(11(21)7-20)19-13(23)10-3-1-2-5-18-10/h1-3,5,9,11,21H,4,6-8H2,(H,19,23)/t9-,11-/m1/s1
• InChIKey: VTTSNLJZBIJYQR-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{2-[(trifluoromethyl)sulfanyl]acetyl}piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{2-[(trifluoromethyl)sulfanyl]acetyl}piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-((3R*,4R*)-3-hydroxy-1-{[(trifluoromethyl)thio]acetyl}piperidin-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.064184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73321253
• LogD (pH = 7.4): 0.7332293
• Log P: 0.7332296
• 摩尔折射率: 81.0304 cm^3
• 极化性: 30.733492 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.22
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5