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

• ChemBase编号: 608659
• 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)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C20H25ClFN5O2/c21-18-11-17(22)2-1-16(18)13-27-14-19(23-24-27)20(28)26-5-3-15(4-6-26)12-25-7-9-29-10-8-25/h1-2,11,14-15H,3-10,12-13H2
• InChIKey: QBZWKHMTLHYQKV-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-4-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)methyl]morpholine
• 别名: 4-[(1-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.104273744
• LogD (pH = 7.4): 1.8486469
• Log P: 2.4441988
• 摩尔折射率: 120.7956 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