1-(furan-3-carbonyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 451999
• 分子式: C18H19NO5
• 平均质量: 329.34716
• 单一同位素质量: 329.12632271
• SMILES: C(=O)(c1cocc1)N1CCC(C(=O)O)(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)c1cocc1)C(=O)O
• InChI: InChI=1S/C18H19NO5/c1-13-3-2-4-15(11-13)24-18(17(21)22)6-8-19(9-7-18)16(20)14-5-10-23-12-14/h2-5,10-12H,6-9H2,1H3,(H,21,22)
• InChIKey: WQBWHRCKDZXDPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(furan-3-carbonyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(3-furoyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8962948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6739785
• LogD (pH = 7.4): -0.9322555
• Log P: 2.2832468
• 摩尔折射率: 86.593 cm^3
• 极化性: 32.958313 Å^3
• 极化表面积: 79.98 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.61
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4