(3R,5S)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 536428
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2n(cnn2)CC)CNC1)N1CCOCC1
• Canonical SMILES: CCn1cnnc1CCNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H28N6O3/c1-2-22-12-20-21-15(22)3-4-19-16(24)13-9-14(11-18-10-13)17(25)23-5-7-26-8-6-23/h12-14,18H,2-11H2,1H3,(H,19,24)/t13-,14+/m1/s1
• InChIKey: NWPXMFYGGOBDDA-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451038
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.2455554
• LogD (pH = 7.4): -3.7692945
• Log P: -2.2103512
• 摩尔折射率: 97.8715 cm^3
• 极化性: 37.059387 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.5
• LOG S: -1.89
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6