4-(pyrrolidin-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 530918
• 分子式: C19H20F3N3O
• 平均质量: 363.3768096
• 单一同位素质量: 363.15584694
• SMILES: C(NC(=O)c1ccc(CN2CCCC2)cc1)(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C19H20F3N3O/c20-19(21,22)17(16-5-1-2-10-23-16)24-18(26)15-8-6-14(7-9-15)13-25-11-3-4-12-25/h1-2,5-10,17H,3-4,11-13H2,(H,24,26)
• InChIKey: GJTJLKXVFHZAMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidin-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-(pyrrolidin-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]benzamide
• 别名: 4-(pyrrolidin-1-ylmethyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.667327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.091271706
• LogD (pH = 7.4): 1.4712497
• Log P: 2.6478128
• 摩尔折射率: 93.2457 cm^3
• 极化性: 34.7309 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.85
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6