1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 475736
• 分子式: C20H22ClFN6O
• 平均质量: 416.8796832
• 单一同位素质量: 416.15276525
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)nnn(c1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C20H22ClFN6O/c21-18-12-16(22)6-5-15(18)13-27-14-19(24-25-27)20(29)28-10-2-1-4-17(28)7-11-26-9-3-8-23-26/h3,5-6,8-9,12,14,17H,1-2,4,7,10-11,13H2
• InChIKey: PTFWQKCKTSPCTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3748302
• LogD (pH = 7.4): 3.3749647
• Log P: 3.3749664
• 摩尔折射率: 131.122 cm^3
• 极化性: 40.65283 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.99
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6