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

• ChemBase编号: 548792
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: n1c(c(n(c1)CCCc1nnn[nH]1)C1CCN(CC1)C(C)C)c1ccccc1
• Canonical SMILES: CC(N1CCC(CC1)c1n(CCCc2nnn[nH]2)cnc1c1ccccc1)C
• InChI: InChI=1S/C21H29N7/c1-16(2)27-13-10-18(11-14-27)21-20(17-7-4-3-5-8-17)22-15-28(21)12-6-9-19-23-25-26-24-19/h3-5,7-8,15-16,18H,6,9-14H2,1-2H3,(H,23,24,25,26)
• InChIKey: ZHVJDPLRLZLRMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.9997115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22620271
• LogD (pH = 7.4): 0.77551925
• Log P: 0.8001861
• 摩尔折射率: 114.1659 cm^3
• 极化性: 43.574482 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.7
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7