(3S,5S)-5-(cyclopropylcarbamoyl)-1-{[2-(furan-2-yl)phenyl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 317169
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: [C@H]1(C(=O)NC2CC2)C[C@H](C(=O)O)CN(C1)Cc1c(c2occc2)cccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H](C1)C(=O)NC1CC1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C21H24N2O4/c24-20(22-17-7-8-17)15-10-16(21(25)26)13-23(12-15)11-14-4-1-2-5-18(14)19-6-3-9-27-19/h1-6,9,15-17H,7-8,10-13H2,(H,22,24)(H,25,26)/t15-,16-/m0/s1
• InChIKey: CRENRKUWFVMZAC-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-(cyclopropylcarbamoyl)-1-{[2-(furan-2-yl)phenyl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-5-(cyclopropylcarbamoyl)-1-{[2-(furan-2-yl)phenyl]methyl}piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-5-[(cyclopropylamino)carbonyl]-1-[2-(2-furyl)benzyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.943221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6257884
• LogD (pH = 7.4): -0.61940783
• Log P: -0.6175581
• 摩尔折射率: 100.3717 cm^3
• 极化性: 40.18411 Å^3
• 极化表面积: 82.78 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: 1.9
• LOG S: -3.51
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6