(3S,5R)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

• ChemBase编号: 434819
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: [C@@H]1(C(=O)Nc2cnc(cc2)C)C[C@H](C(=O)O)CN(C1)C/C=C/c1ccccc1
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@H]1CN(C/C=C/c2ccccc2)C[C@H](C1)C(=O)O
• InChI: InChI=1S/C22H25N3O3/c1-16-9-10-20(13-23-16)24-21(26)18-12-19(22(27)28)15-25(14-18)11-5-8-17-6-3-2-4-7-17/h2-10,13,18-19H,11-12,14-15H2,1H3,(H,24,26)(H,27,28)/b8-5+/t18-,19+/m1/s1
• InChIKey: PMWNKWWAINLJID-UZCSHQTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-1-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.159893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3247724
• LogD (pH = 7.4): -0.26266682
• Log P: -0.25607592
• 摩尔折射率: 109.945 cm^3
• 极化性: 41.541748 Å^3
• 极化表面积: 82.53 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: 2.31
• LOG S: -3.94
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6