3-[(3R,4S)-4-(morpholin-4-yl)-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 552185
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H29N5O3/c27-12-4-5-17-15-25(9-8-20(17)24-10-13-29-14-11-24)21(28)19-16-26(23-22-19)18-6-2-1-3-7-18/h1-3,6-7,16-17,20,27H,4-5,8-15H2/t17-,20+/m1/s1
• InChIKey: LKDQZODBOJXGLK-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(1-phenyl-1,2,3-triazole-4-carbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.939619
• LogD (pH = 7.4): 0.71801424
• Log P: 1.1021192
• 摩尔折射率: 111.3492 cm^3
• 极化性: 42.859188 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -3.0
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6