(3S,5R)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-(pent-4-enoyl)piperidine-3-carboxylic acid

• ChemBase编号: 363592
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C[C@H](C(=O)Nc2cnc(cc2)C)C[C@@H](C1)C(=O)O)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C18H23N3O4/c1-3-4-5-16(22)21-10-13(8-14(11-21)18(24)25)17(23)20-15-7-6-12(2)19-9-15/h3,6-7,9,13-14H,1,4-5,8,10-11H2,2H3,(H,20,23)(H,24,25)/t13-,14+/m1/s1
• InChIKey: DSGVQMLOBKBMNN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-(pent-4-enoyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-(pent-4-enoyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-1-(4-pentenoyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.978418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.86742914
• LogD (pH = 7.4): -2.4419112
• Log P: -0.5718825
• 摩尔折射率: 93.158 cm^3
• 极化性: 35.289383 Å^3
• 极化表面积: 99.6 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: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.89
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6