(3S,5S)-5-(cyclopropylcarbamoyl)-1-[4-(thiophen-2-yl)butanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 754684
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: N1(C[C@@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O)C(=O)CCCc1sccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H](C1)C(=O)NC1CC1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C18H24N2O4S/c21-16(5-1-3-15-4-2-8-25-15)20-10-12(9-13(11-20)18(23)24)17(22)19-14-6-7-14/h2,4,8,12-14H,1,3,5-7,9-11H2,(H,19,22)(H,23,24)/t12-,13-/m0/s1
• InChIKey: GXSNPSLHHUCPIO-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-(cyclopropylcarbamoyl)-1-[4-(thiophen-2-yl)butanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-5-(cyclopropylcarbamoyl)-1-[4-(thiophen-2-yl)butanoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-5-[(cyclopropylamino)carbonyl]-1-[4-(2-thienyl)butanoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.820129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7817084
• LogD (pH = 7.4): -0.9913986
• Log P: 1.5433904
• 摩尔折射率: 93.471 cm^3
• 极化性: 36.32095 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.71
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7