(3S,5R)-N-(4-methylphenyl)-5-(3-oxopiperazine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 546070
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)[C@@H]2C[C@H](C(=O)Nc3ccc(cc3)C)CNC2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H24N4O3/c1-12-2-4-15(5-3-12)21-17(24)13-8-14(10-19-9-13)18(25)22-7-6-20-16(23)11-22/h2-5,13-14,19H,6-11H2,1H3,(H,20,23)(H,21,24)/t13-,14+/m0/s1
• InChIKey: NMZRAMUPRYQIJQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N-(4-methylphenyl)-5-(3-oxopiperazine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3S,5R)-N-(4-methylphenyl)-5-(3-oxopiperazine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3S*,5R*)-N-(4-methylphenyl)-5-[(3-oxopiperazin-1-yl)carbonyl]piperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: -0.98
• LOG S: -2.18

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.826476
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.308721
• LogD (pH = 7.4): -1.8323098
• Log P: -0.27388376
• 摩尔折射率: 94.7758 cm^3
• 极化性: 36.05793 Å^3
• 极化表面积: 90.54 Å^2