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

• ChemBase编号: 437900
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H25N5O3/c24-12-14-7-13(9-22-3-5-26-6-4-22)10-23(11-14)18(25)15-1-2-16-17(8-15)20-21-19-16/h1-2,8,13-14,24H,3-7,9-12H2,(H,19,20,21)/t13-,14-/m1/s1
• InChIKey: PXGXXQPHCXPDLF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 8.251425
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8608589
• LogD (pH = 7.4): -0.40938395
• Log P: -0.3927017
• 摩尔折射率: 98.4762 cm^3
• 极化性: 38.253902 Å^3
• 极化表面积: 94.58 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: 6
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.66
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 4