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

• ChemBase编号: 391317
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)Cc1nc(n2c1cccc2)C)CCc1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-18-24-21(22-9-5-6-14-26(18)22)17-25-15-12-20(13-16-25)23(27)11-10-19-7-3-2-4-8-19/h2-9,14,20,23,27H,10-13,15-17H2,1H3
• InChIKey: VARRULJIESQCMZ-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]-3-phenylpropan-1-ol
• IUPAC传统名: 1-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]-3-phenylpropan-1-ol
• 别名: 1-{1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-4-piperidinyl}-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79216105
• LogD (pH = 7.4): 2.134275
• Log P: 2.8534694
• 摩尔折射率: 110.979 cm^3
• 极化性: 43.271297 Å^3
• 极化表面积: 40.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.52
• 极化表面积: 40.77 Å^2
• 可自由旋转的化学键: 6