1-[3-(cyclooctylcarbamoyl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 447816
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: N1(C(=O)CCC(=O)NC2CCCCCCC2)CCC(C(=O)O)CC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C18H30N2O4/c21-16(19-15-6-4-2-1-3-5-7-15)8-9-17(22)20-12-10-14(11-13-20)18(23)24/h14-15H,1-13H2,(H,19,21)(H,23,24)
• InChIKey: PGHSTAGCTVBTPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclooctylcarbamoyl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(cyclooctylcarbamoyl)propanoyl]piperidine-4-carboxylic acid
• 别名: 1-[4-(cyclooctylamino)-4-oxobutanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1453357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.049625494
• LogD (pH = 7.4): -1.6497186
• Log P: 1.4201785
• 摩尔折射率: 90.4696 cm^3
• 极化性: 35.397476 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.93
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5