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

• ChemBase编号: 634868
• 分子式: C20H25ClFN5O2
• 平均质量: 421.8962032
• 单一同位素质量: 421.16808097
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CC(CN2CCOCC2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C20H25ClFN5O2/c21-18-10-17(22)4-3-16(18)13-27-14-19(23-24-27)20(28)26-5-1-2-15(12-26)11-25-6-8-29-9-7-25/h3-4,10,14-15H,1-2,5-9,11-13H2
• InChIKey: XRPVZXIONLRHIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6799587
• LogD (pH = 7.4): 2.2284968
• Log P: 2.4857557
• 摩尔折射率: 120.6968 cm^3
• 极化性: 41.274242 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.64
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5