(3R,4S)-3,4-dimethyl-1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}piperidin-4-ol

• ChemBase编号: 755690
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n(nnn1)Cc1ccc(c2ccccc2)cc1)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)c1nnnn1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-16-14-25(13-12-21(16,2)27)20-22-23-24-26(20)15-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,16,27H,12-15H2,1-2H3/t16-,21+/m1/s1
• InChIKey: XCTQZPMEJJOPBA-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-{1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrazol-5-yl}piperidin-4-ol
• 别名: (3R*,4S*)-1-[1-(biphenyl-4-ylmethyl)-1H-tetrazol-5-yl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.71638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5946634
• LogD (pH = 7.4): 3.5946639
• Log P: 3.5946639
• 摩尔折射率: 119.9642 cm^3
• 极化性: 41.611744 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.31
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4