4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 829684
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: n1(c2cc(C(=O)N3CC(CCc4ccc(F)cc4)CCC3)ccn2)cnnc1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C21H22FN5O/c22-19-7-5-16(6-8-19)3-4-17-2-1-11-26(13-17)21(28)18-9-10-23-20(12-18)27-14-24-25-15-27/h5-10,12,14-15,17H,1-4,11,13H2
• InChIKey: REHBDXJIZCELKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8314059
• LogD (pH = 7.4): 2.8317144
• Log P: 2.8317184
• 摩尔折射率: 117.378 cm^3
• 极化性: 39.15836 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.51
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5