(3S,5R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid

• ChemBase编号: 344248
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@@H](C1)C(=O)NC1CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H19N5O4/c23-15(18-12-2-3-12)10-5-11(17(25)26)8-22(7-10)16(24)9-1-4-13-14(6-9)20-21-19-13/h1,4,6,10-12H,2-3,5,7-8H2,(H,18,23)(H,25,26)(H,19,20,21)/t10-,11+/m1/s1
• InChIKey: BCTLCBNTNLDOOB-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-5-[(cyclopropylamino)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9269924
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.491305
• LogD (pH = 7.4): -3.1715026
• Log P: 0.08924267
• 摩尔折射率: 91.1738 cm^3
• 极化性: 35.36191 Å^3
• 极化表面积: 128.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.04
• LOG S: -2.23
• 极化表面积: 128.28 Å^2
• 可自由旋转的化学键: 4