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

• ChemBase编号: 769659
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(c2c(o1)cccc2)C)CN1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: Cc1c(CN2CCC(CC2)(C(=O)O)n2cncc2)oc2c1cccc2
• InChI: InChI=1S/C19H21N3O3/c1-14-15-4-2-3-5-16(15)25-17(14)12-21-9-6-19(7-10-21,18(23)24)22-11-8-20-13-22/h2-5,8,11,13H,6-7,9-10,12H2,1H3,(H,23,24)
• InChIKey: WIOONOMOCUNGLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.747606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0400548
• LogD (pH = 7.4): -0.5502413
• Log P: -0.54071254
• 摩尔折射率: 93.8574 cm^3
• 极化性: 37.069397 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: 2.44
• LOG S: -5.83
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 4