(3S,4S)-4-(3-methoxyphenyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 368909
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(ncc(CN2C[C@H]([C@H](c3cc(OC)ccc3)CC2)O)cn1)c1ncccc1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H24N4O2/c1-28-18-6-4-5-17(11-18)19-8-10-26(15-21(19)27)14-16-12-24-22(25-13-16)20-7-2-3-9-23-20/h2-7,9,11-13,19,21,27H,8,10,14-15H2,1H3/t19-,21+/m0/s1
• InChIKey: QQHFUYVFRDPCQA-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(3-methoxyphenyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(3-methoxyphenyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(3-methoxyphenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.456741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09010026
• LogD (pH = 7.4): 1.8654135
• Log P: 2.569192
• 摩尔折射率: 118.6805 cm^3
• 极化性: 42.42902 Å^3
• 极化表面积: 71.37 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: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.52
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 5