1-{1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl}-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 364151
• 分子式: C21H25ClFN5O2
• 平均质量: 433.9069032
• 单一同位素质量: 433.16808097
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2c(F)cccc2Cl)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H25ClFN5O2/c22-17-6-3-7-18(23)16(17)12-20(29)27-10-8-15(9-11-27)28-13-19(25-26-28)21(30)24-14-4-1-2-5-14/h3,6-7,13-15H,1-2,4-5,8-12H2,(H,24,30)
• InChIKey: SDRWWUXZXDSHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl}-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl}-N-cyclopentyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(2-chloro-6-fluorophenyl)acetyl]-4-piperidinyl}-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6698852
• LogD (pH = 7.4): 2.6698713
• Log P: 2.6698854
• 摩尔折射率: 122.8001 cm^3
• 极化性: 42.19805 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -6.09
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5