(3R,5R)-5-(morpholine-4-carbonyl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 839403
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: n1(c(nnc1)CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1)C(C)C
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCc1nncn1C(C)C
• InChI: InChI=1S/C17H28N6O3/c1-12(2)23-11-20-21-15(23)10-19-16(24)13-7-14(9-18-8-13)17(25)22-3-5-26-6-4-22/h11-14,18H,3-10H2,1-2H3,(H,19,24)/t13-,14-/m1/s1
• InChIKey: LPZBGWAALGKIQP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-5-(morpholine-4-carbonyl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.322558
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.0659394
• LogD (pH = 7.4): -3.589721
• Log P: -2.030789
• 摩尔折射率: 97.5909 cm^3
• 极化性: 37.05829 Å^3
• 极化表面积: 101.38 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: 2
• Log P: -1.32
• LOG S: -2.04
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5