1-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 734432
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1nc(n2c1cccc2)C)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-17-23-20(21-9-5-6-12-25(17)21)16-24-13-10-19(11-14-24)22(26)15-18-7-3-2-4-8-18/h2-9,12,19,22,26H,10-11,13-16H2,1H3
• InChIKey: LLUZRMVABRXKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33095202
• LogD (pH = 7.4): 1.6788146
• Log P: 2.4089007
• 摩尔折射率: 106.378 cm^3
• 极化性: 41.42357 Å^3
• 极化表面积: 40.77 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.97
• 极化表面积: 40.77 Å^2
• 可自由旋转的化学键: 5