1-[(furan-2-ylmethyl)carbamoyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 783627
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc(ccc2)C)CC1)NCc1occc1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)NCc1ccco1)C(=O)O
• InChI: InChI=1S/C19H22N2O5/c1-14-4-2-5-15(12-14)26-19(17(22)23)7-9-21(10-8-19)18(24)20-13-16-6-3-11-25-16/h2-6,11-12H,7-10,13H2,1H3,(H,20,24)(H,22,23)
• InChIKey: ZBDBTJWGWJEBGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(furan-2-ylmethyl)carbamoyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(furan-2-ylmethyl)carbamoyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-{[(2-furylmethyl)amino]carbonyl}-4-(3-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.111362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5607718
• LogD (pH = 7.4): -1.1280862
• Log P: 1.9636772
• 摩尔折射率: 93.986 cm^3
• 极化性: 36.146503 Å^3
• 极化表面积: 92.01 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: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.97
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 5