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

• ChemBase编号: 716753
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(nc(n2c1cccc2)C)CN1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C21H25N3O2/c1-15-22-19(20-8-3-4-10-24(15)20)13-23-11-9-18(21(25)14-23)16-6-5-7-17(12-16)26-2/h3-8,10,12,18,21,25H,9,11,13-14H2,1-2H3/t18-,21+/m0/s1
• InChIKey: KITWNGMYUDBSIR-GHTZIAJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37115026
• LogD (pH = 7.4): 0.9675327
• Log P: 1.6739072
• 摩尔折射率: 103.3312 cm^3
• 极化性: 40.227158 Å^3
• 极化表面积: 50.0 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.08
• 极化表面积: 50.0 Å^2
• 可自由旋转的化学键: 4