4-[(6-methylpyridin-3-yl)oxy]-1-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 590117
• 分子式: C16H18N4O5
• 平均质量: 346.33792
• 单一同位素质量: 346.1277197
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2cnc(cc2)C)[nH]c(=O)[nH]c1
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)C(=O)c1c[nH]c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C16H18N4O5/c1-10-2-3-11(8-17-10)25-16(14(22)23)4-6-20(7-5-16)13(21)12-9-18-15(24)19-12/h2-3,8-9H,4-7H2,1H3,(H,22,23)(H2,18,19,24)
• InChIKey: NEUBEOOAEIGZHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methylpyridin-3-yl)oxy]-1-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(6-methylpyridin-3-yl)oxy]-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-[(6-methylpyridin-3-yl)oxy]-1-[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3408654
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7118618
• LogD (pH = 7.4): -4.086999
• Log P: -2.330802
• 摩尔折射率: 85.8087 cm^3
• 极化性: 32.814354 Å^3
• 极化表面积: 120.86 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: 6
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.63
• 极化表面积: 128.38 Å^2
• 可自由旋转的化学键: 4