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

• ChemBase编号: 520864
• 分子式: C21H27ClFN5O
• 平均质量: 419.9233832
• 单一同位素质量: 419.18881641
• SMILES: c1(C(=O)N2C(CCN3CCCC3)CCCC2)nnn(c1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C21H27ClFN5O/c22-19-13-17(23)7-6-16(19)14-27-15-20(24-25-27)21(29)28-11-2-1-5-18(28)8-12-26-9-3-4-10-26/h6-7,13,15,18H,1-5,8-12,14H2
• InChIKey: VULJWMRSKXBTBS-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-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-[2-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.253298
• LogD (pH = 7.4): 1.6978619
• Log P: 3.5698276
• 摩尔折射率: 123.6897 cm^3
• 极化性: 42.37146 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.85
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6