2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 705929
• 分子式: C21H22FN5O2
• 平均质量: 395.4300832
• 单一同位素质量: 395.17575319
• SMILES: C(=O)(c1c(cc(n2nnnc2)cc1)O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C21H22FN5O2/c22-17-7-5-15(6-8-17)3-4-16-2-1-11-26(13-16)21(29)19-10-9-18(12-20(19)28)27-14-23-24-25-27/h5-10,12,14,16,28H,1-4,11,13H2
• InChIKey: WHNKHYLXEQKTOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-5-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.000298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.034719
• LogD (pH = 7.4): 3.9396207
• Log P: 4.0360794
• 摩尔折射率: 109.9726 cm^3
• 极化性: 40.463787 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.92
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5