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

• ChemBase编号: 477136
• 分子式: C18H20ClFN4O3
• 平均质量: 394.8278032
• 单一同位素质量: 394.12079642
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H20ClFN4O3/c1-2-27-18(26)13-4-3-7-23(9-13)17(25)16-11-24(22-21-16)10-12-5-6-14(20)8-15(12)19/h5-6,8,11,13H,2-4,7,9-10H2,1H3
• InChIKey: AOEGQEHEUBCBIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9070125
• LogD (pH = 7.4): 2.9070127
• Log P: 2.9070127
• 摩尔折射率: 109.1976 cm^3
• 极化性: 36.943127 Å^3
• 极化表面积: 77.32 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: 2.58
• LOG S: -4.4
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4