1-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 323032
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1cc(oc1C(C)(C)C)C(=O)N)C(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-5-7-19(17(23)24)8-6-9-21(12-19)11-13-10-14(16(20)22)25-15(13)18(2,3)4/h5,10H,1,6-9,11-12H2,2-4H3,(H2,20,22)(H,23,24)
• InChIKey: QXXBXIKMPHJLJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-{[5-(aminocarbonyl)-2-tert-butyl-3-furyl]methyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.772375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07250217
• LogD (pH = 7.4): -0.07350096
• Log P: -0.06815364
• 摩尔折射率: 96.5884 cm^3
• 极化性: 36.824543 Å^3
• 极化表面积: 96.77 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: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.85
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 7