N-[(3R,4R)-1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 848449
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: n1c([nH]nc1CCC(=O)N1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O)N
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H21N7O3/c17-16-20-13(21-22-16)3-4-14(25)23-7-5-11(12(24)9-23)19-15(26)10-2-1-6-18-8-10/h1-2,6,8,11-12,24H,3-5,7,9H2,(H,19,26)(H3,17,20,21,22)/t11-,12-/m1/s1
• InChIKey: OMLIKNGDRTXESU-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4R*)-1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-3-hydroxypiperidin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 8.454679
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.602809
• LogD (pH = 7.4): -1.6017054
• Log P: -1.5656028
• 摩尔折射率: 94.6628 cm^3
• 极化性: 34.877335 Å^3
• 极化表面积: 150.12 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: 6
• 质子供体: 4
• Log P: -2.0
• LOG S: -1.42
• 极化表面积: 150.12 Å^2
• 可自由旋转的化学键: 5