3-[(3R,4S)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 518902
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: c1(nc(n2c1cccc2)C)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C22H35N5O/c1-18-23-20(22-7-3-4-9-27(18)22)17-25-10-8-21(19(16-25)6-5-15-28)26-13-11-24(2)12-14-26/h3-4,7,9,19,21,28H,5-6,8,10-17H2,1-2H3/t19-,21+/m1/s1
• InChIKey: YIPLKILKNZWKLA-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.695861
• LogD (pH = 7.4): -1.8438278
• Log P: 0.36304703
• 摩尔折射率: 115.8462 cm^3
• 极化性: 45.26018 Å^3
• 极化表面积: 47.25 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -1.09
• 极化表面积: 47.25 Å^2
• 可自由旋转的化学键: 6