2-(dimethylamino)-2-(4-fluorophenyl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

• ChemBase编号: 608466
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: C(=O)(N[C@@H]1CC[C@@H](n2cnnc2)CC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1)C
• InChI: InChI=1S/C18H24FN5O/c1-23(2)17(13-3-5-14(19)6-4-13)18(25)22-15-7-9-16(10-8-15)24-11-20-21-12-24/h3-6,11-12,15-17H,7-10H2,1-2H3,(H,22,25)/t15-,16-,17?
• InChIKey: ZLPHJSLJSIREFN-BDWYFLKXSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.459202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31004006
• LogD (pH = 7.4): 1.0635425
• Log P: 1.2131468
• 摩尔折射率: 95.914 cm^3
• 极化性: 35.873756 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.79
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5