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

• ChemBase编号: 688269
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: c1(n(cnn1)CCC)CNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1
• Canonical SMILES: CCCn1cnnc1CNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H28N6O3/c1-2-3-23-12-20-21-15(23)11-19-16(24)13-8-14(10-18-9-13)17(25)22-4-6-26-7-5-22/h12-14,18H,2-11H2,1H3,(H,19,24)/t13-,14+/m1/s1
• InChIKey: YRJYSYSMRPDFHG-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.324209
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.959998
• LogD (pH = 7.4): -3.4837737
• Log P: -1.9248415
• 摩尔折射率: 97.6961 cm^3
• 极化性: 37.058464 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: -1.13
• LOG S: -2.2
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6