(3R,4R)-4-ethyl-1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}piperidine-3,4-diol

• ChemBase编号: 607442
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n(nnn1)Cc1ccc(c2ccccc2)cc1)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1nnnn1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-2-21(28)12-13-25(15-19(21)27)20-22-23-24-26(20)14-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,19,27-28H,2,12-15H2,1H3/t19-,21-/m1/s1
• InChIKey: FBZHZDHQGTZBOF-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-{1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrazol-5-yl}piperidine-3,4-diol
• 别名: (3R*,4R*)-1-[1-(biphenyl-4-ylmethyl)-1H-tetrazol-5-yl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381832
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9475677
• LogD (pH = 7.4): 2.9475675
• Log P: 2.947568
• 摩尔折射率: 121.1689 cm^3
• 极化性: 42.218643 Å^3
• 极化表面积: 87.3 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: 2
• Log P: 2.21
• LOG S: -3.85
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5