1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 710701
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(n(ccn1)CC)CN1CCC(C(=O)O)(Oc2cnc(cc2)C)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)(Oc1ccc(nc1)C)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-3-22-11-8-19-16(22)13-21-9-6-18(7-10-21,17(23)24)25-15-5-4-14(2)20-12-15/h4-5,8,11-12H,3,6-7,9-10,13H2,1-2H3,(H,23,24)
• InChIKey: DVCSQVGSRFWQBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8561523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5641371
• LogD (pH = 7.4): -1.8997809
• Log P: -1.489649
• 摩尔折射率: 93.071 cm^3
• 极化性: 36.10336 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -5.23
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6