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

• ChemBase编号: 408208
• 分子式: C21H27ClFN5O2
• 平均质量: 435.9227832
• 单一同位素质量: 435.18373103
• SMILES: c1(C(=O)N2C(CCN3CCOCC3)CCCC2)nnn(c1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C21H27ClFN5O2/c22-19-13-17(23)5-4-16(19)14-27-15-20(24-25-27)21(29)28-7-2-1-3-18(28)6-8-26-9-11-30-12-10-26/h4-5,13,15,18H,1-3,6-12,14H2
• InChIKey: FUUMNESYRUQOKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4494345
• LogD (pH = 7.4): 2.8038926
• Log P: 2.9455295
• 摩尔折射率: 125.2232 cm^3
• 极化性: 43.10249 Å^3
• 极化表面积: 63.49 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: 2.7
• LOG S: -2.71
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6