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

• ChemBase编号: 594993
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(nnn1)Cc1ccc(c2ccccc2)cc1)N1C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)c1nnnn1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c20-17-10-11-24(13-18(17)26)19-21-22-23-25(19)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-18,26H,10-13,20H2/t17-,18-/m1/s1
• InChIKey: MUHBHCNOCRJJCD-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.219937
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9464459
• LogD (pH = 7.4): 0.022444231
• Log P: 2.0375872
• 摩尔折射率: 113.6642 cm^3
• 极化性: 39.447876 Å^3
• 极化表面积: 93.09 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: 0.82
• LOG S: -1.45
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4