N-[(3R,4R)-3-hydroxy-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 444434
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: N1(C(=O)CCc2c(ncs2)C)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H22N4O3S/c1-12-16(26-11-20-12)5-6-17(24)22-9-7-13(15(23)10-22)21-18(25)14-4-2-3-8-19-14/h2-4,8,11,13,15,23H,5-7,9-10H2,1H3,(H,21,25)/t13-,15-/m1/s1
• InChIKey: JCIVKQSMTCMWIB-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.019693729
• LogD (pH = 7.4): -0.019347794
• Log P: -0.019343287
• 摩尔折射率: 97.3845 cm^3
• 极化性: 37.306984 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.89
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5