N-[(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 555092
• 分子式: C16H16ClN3O3S
• 平均质量: 365.83454
• 单一同位素质量: 365.06009007
• SMILES: N1(C(=O)c2sc(cc2)Cl)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C16H16ClN3O3S/c17-14-2-1-13(24-14)16(23)20-8-5-11(12(21)9-20)19-15(22)10-3-6-18-7-4-10/h1-4,6-7,11-12,21H,5,8-9H2,(H,19,22)/t11-,12-/m1/s1
• InChIKey: OXADVOKKPAZWFU-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-1-[(5-chloro-2-thienyl)carbonyl]-3-hydroxypiperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.914348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9273075
• LogD (pH = 7.4): 0.93035287
• Log P: 0.93039197
• 摩尔折射率: 90.2207 cm^3
• 极化性: 34.530716 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.18
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3