4-{4-phenyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-imidazol-5-yl}-1-(propan-2-yl)piperidine

• ChemBase编号: 794461
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1c(c(n(c1)CCc1nnn[nH]1)C1CCN(CC1)C(C)C)c1ccccc1
• Canonical SMILES: CC(N1CCC(CC1)c1n(cnc1c1ccccc1)CCc1nnn[nH]1)C
• InChI: InChI=1S/C20H27N7/c1-15(2)26-11-8-17(9-12-26)20-19(16-6-4-3-5-7-16)21-14-27(20)13-10-18-22-24-25-23-18/h3-7,14-15,17H,8-13H2,1-2H3,(H,22,23,24,25)
• InChIKey: BCHYOIVRQPNACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-phenyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-imidazol-5-yl}-1-(propan-2-yl)piperidine
• IUPAC传统名: 1-isopropyl-4-{5-phenyl-3-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]imidazol-4-yl}piperidine
• 别名: 1-isopropyl-4-{4-phenyl-1-[2-(1H-tetrazol-5-yl)ethyl]-1H-imidazol-5-yl}piperidine

理论计算性质

JChem

• Acid pKa: 4.937583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.044217736
• LogD (pH = 7.4): 0.48695356
• Log P: 0.5113827
• 摩尔折射率: 109.4109 cm^3
• 极化性: 41.730057 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.28
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6