(3R,4R)-4-(4-methylpiperazin-1-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-ol

• ChemBase编号: 683571
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1nnnn1c1ccccc1
• InChI: InChI=1S/C17H25N7O/c1-21-9-11-22(12-10-21)15-7-8-23(13-16(15)25)17-18-19-20-24(17)14-5-3-2-4-6-14/h2-6,15-16,25H,7-13H2,1H3/t15-,16-/m1/s1
• InChIKey: JHMNSIZUBUSISA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-(1-phenyl-1H-tetrazol-5-yl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204728
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6850796
• LogD (pH = 7.4): 0.089274816
• Log P: 0.98659503
• 摩尔折射率: 99.4931 cm^3
• 极化性: 37.42278 Å^3
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -1.7
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 3