(3S,5S)-5-(cyclopropylcarbamoyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 515380
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: c1(C(=O)N2C[C@@H](C(=O)NC3CC3)C[C@@H](C2)C(=O)O)sc2c(c1C)cccc2
• Canonical SMILES: OC(=O)[C@H]1C[C@@H](CN(C1)C(=O)c1sc2c(c1C)cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C20H22N2O4S/c1-11-15-4-2-3-5-16(15)27-17(11)19(24)22-9-12(8-13(10-22)20(25)26)18(23)21-14-6-7-14/h2-5,12-14H,6-10H2,1H3,(H,21,23)(H,25,26)/t12-,13-/m0/s1
• InChIKey: NAMZZYJPFGWYTL-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.704825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4241608
• LogD (pH = 7.4): -0.35360166
• Log P: 2.283092
• 摩尔折射率: 101.3391 cm^3
• 极化性: 39.810112 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.68
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4