1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 569933
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC(C(=O)O)(Oc2ccccc2)CC1
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H23N3O3/c1-16-22-18(19-9-5-6-12-24(16)19)15-23-13-10-21(11-14-23,20(25)26)27-17-7-3-2-4-8-17/h2-9,12H,10-11,13-15H2,1H3,(H,25,26)
• InChIKey: WGDVEDINVJFCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0457509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36939064
• LogD (pH = 7.4): -0.22133364
• Log P: -0.17428727
• 摩尔折射率: 102.9065 cm^3
• 极化性: 40.186382 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -6.1
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5