[(3R,5R)-5-(morpholin-4-ylmethyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 705150
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C20H27N5O3/c26-13-16-9-15(10-24-5-7-28-8-6-24)11-25(12-16)20(27)18-4-2-1-3-17(18)19-21-14-22-23-19/h1-4,14-16,26H,5-13H2,(H,21,22,23)/t15-,16-/m1/s1
• InChIKey: GAYWOWZNQITJQP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-(morpholin-4-ylmethyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 8.834509
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2786245
• LogD (pH = 7.4): 0.20990215
• Log P: 0.32027364
• 摩尔折射率: 118.7487 cm^3
• 极化性: 41.016994 Å^3
• 极化表面积: 94.58 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: 2
• Log P: -1.66
• LOG S: -2.71
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 5