N-[(3R,4R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 637792
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: N1(C(=O)CCc2nc(sc2)N)C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C17H21N5O3S/c18-17-20-12(10-26-17)3-4-15(24)22-7-5-13(14(23)9-22)21-16(25)11-2-1-6-19-8-11/h1-2,6,8,10,13-14,23H,3-5,7,9H2,(H2,18,20)(H,21,25)/t13-,14-/m1/s1
• InChIKey: BQWHEKVUWSGJDL-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.729206
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0059584
• LogD (pH = 7.4): -0.94065684
• Log P: -0.9397632
• 摩尔折射率: 96.9768 cm^3
• 极化性: 36.706367 Å^3
• 极化表面积: 121.44 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: 3
• Log P: -0.71
• LOG S: -2.64
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 5