2-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 721629
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)cc(n2nnnc2)ccc1O
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C18H21N7O2/c1-2-23-10-7-19-17(23)13-5-8-24(9-6-13)18(27)15-11-14(3-4-16(15)26)25-12-20-21-22-25/h3-4,7,10-13,26H,2,5-6,8-9H2,1H3
• InChIKey: IYISJIXKEFBIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-4-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.632084
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.82705206
• LogD (pH = 7.4): 1.4544005
• Log P: 1.5098782
• 摩尔折射率: 102.6826 cm^3
• 极化性: 37.621143 Å^3
• 极化表面积: 101.96 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: 6
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.6
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4