4-(2-methyl-1H-imidazol-1-yl)-1-[3-(5-methylfuran-2-yl)butyl]piperidine-4-carboxylic acid

• ChemBase编号: 500918
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(CC1)CCC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)(C(=O)O)n1ccnc1C)C
• InChI: InChI=1S/C19H27N3O3/c1-14(17-5-4-15(2)25-17)6-10-21-11-7-19(8-12-21,18(23)24)22-13-9-20-16(22)3/h4-5,9,13-14H,6-8,10-12H2,1-3H3,(H,23,24)
• InChIKey: KIXGFPKBBZZYCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[3-(5-methylfuran-2-yl)butyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(5-methylfuran-2-yl)butyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[3-(5-methyl-2-furyl)butyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.7840738
• LogD (pH = 7.4): -0.9017791
• Log P: -0.82669395
• 摩尔折射率: 96.0605 cm^3
• 极化性: 36.792294 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.8947344
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.65
• LOG S: -6.05
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5