1-(1-benzofuran-5-ylmethyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 488057
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(CC1)Cc1cc2c(occ2)cc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc2c(c1)cco2)n1ccnc1C
• InChI: InChI=1S/C19H21N3O3/c1-14-20-7-10-22(14)19(18(23)24)5-8-21(9-6-19)13-15-2-3-17-16(12-15)4-11-25-17/h2-4,7,10-12H,5-6,8-9,13H2,1H3,(H,23,24)
• InChIKey: XYWCRBDEAXOHJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzofuran-5-ylmethyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-benzofuran-5-ylmethyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(1-benzofuran-5-ylmethyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4130504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7529042
• LogD (pH = 7.4): -0.792142
• Log P: -0.7453215
• 摩尔折射率: 93.3794 cm^3
• 极化性: 37.068325 Å^3
• 极化表面积: 71.5 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: 2.06
• LOG S: -5.5
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 4