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

• ChemBase编号: 861563
• 分子式: C13H23N5O2
• 平均质量: 281.35402
• 单一同位素质量: 281.185175
• SMILES: c1(C(=O)N2C[C@H](C[C@H](C2)CO)CN(C)C)n[nH]nc1C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1n[nH]nc1C
• InChI: InChI=1S/C13H23N5O2/c1-9-12(15-16-14-9)13(20)18-6-10(5-17(2)3)4-11(7-18)8-19/h10-11,19H,4-8H2,1-3H3,(H,14,15,16)/t10-,11-/m1/s1
• InChIKey: YCTCNDKGPNWCHY-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.115734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.566945
• LogD (pH = 7.4): -3.2790241
• Log P: -1.9631002
• 摩尔折射率: 78.2371 cm^3
• 极化性: 28.895388 Å^3
• 极化表面积: 85.35 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: 5
• 质子供体: 2
• Log P: -2.26
• LOG S: -0.63
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4