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

• ChemBase编号: 757850
• 分子式: C20H26ClFN6O2
• 平均质量: 436.9108432
• 单一同位素质量: 436.17898
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2c(cc(cc2)F)Cl)CC1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C20H26ClFN6O2/c1-26(2)10-7-23-20(30)18-13-28(25-24-18)16-5-8-27(9-6-16)19(29)11-14-3-4-15(22)12-17(14)21/h3-4,12-13,16H,5-11H2,1-2H3,(H,23,30)
• InChIKey: SDXUQEOAEFHGBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.709013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5539112
• LogD (pH = 7.4): 0.19465351
• Log P: 1.3338281
• 摩尔折射率: 124.406 cm^3
• 极化性: 42.61098 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.19
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6