N-{[(3S,4S)-3-hydroxy-1-[2-(pyridin-4-yl)acetyl]piperidin-4-yl]methyl}-3-methylbenzamide

• ChemBase编号: 400836
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)Cc2ccncc2)C[C@H]([C@H](CNC(=O)c2cc(ccc2)C)CC1)O
• Canonical SMILES: Cc1cccc(c1)C(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O3/c1-15-3-2-4-17(11-15)21(27)23-13-18-7-10-24(14-19(18)25)20(26)12-16-5-8-22-9-6-16/h2-6,8-9,11,18-19,25H,7,10,12-14H2,1H3,(H,23,27)/t18-,19+/m0/s1
• InChIKey: ZRLMUUGJXVLIQP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[2-(pyridin-4-yl)acetyl]piperidin-4-yl]methyl}-3-methylbenzamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[2-(pyridin-4-yl)acetyl]piperidin-4-yl]methyl}-3-methylbenzamide
• 别名: N-{[(3S*,4S*)-3-hydroxy-1-(pyridin-4-ylacetyl)piperidin-4-yl]methyl}-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.412948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7452813
• LogD (pH = 7.4): 0.8569211
• Log P: 0.85860527
• 摩尔折射率: 103.4423 cm^3
• 极化性: 39.454937 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.04
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5