N-[(3R,4R)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 547540
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(CC(=O)N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)sc(nc1C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H22N4O3S/c1-11-16(26-12(2)20-11)9-17(24)22-8-6-13(15(23)10-22)21-18(25)14-5-3-4-7-19-14/h3-5,7,13,15,23H,6,8-10H2,1-2H3,(H,21,25)/t13-,15-/m1/s1
• InChIKey: ZRPIZFOSIWWXOY-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.064202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3427444
• LogD (pH = 7.4): -0.34087124
• Log P: -0.34084722
• 摩尔折射率: 97.0702 cm^3
• 极化性: 37.228756 Å^3
• 极化表面积: 95.42 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: 2
• Log P: -0.26
• LOG S: -3.02
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4