[(3S,5R)-5-[(dimethylamino)methyl]-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 411782
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H25N5O2/c1-21(2)9-14-8-15(13-24)11-22(10-14)18(25)17-12-23(20-19-17)16-6-4-3-5-7-16/h3-7,12,14-15,24H,8-11,13H2,1-2H3/t14-,15+/m1/s1
• InChIKey: MPRQHHSCMBYBAP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-(1-phenyl-1,2,3-triazole-4-carbonyl)piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.523265
• LogD (pH = 7.4): -1.2350383
• Log P: 0.86084574
• 摩尔折射率: 97.7483 cm^3
• 极化性: 37.36254 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.12
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5