N-cyclopropyl-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-4-(trifluoromethyl)benzamide

• ChemBase编号: 747782
• 分子式: C18H21F3N2O
• 平均质量: 338.3673496
• 单一同位素质量: 338.16059796
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(C1CC1)CC1=CCCN(C1)C
• Canonical SMILES: CN1CCC=C(C1)CN(C(=O)c1ccc(cc1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C18H21F3N2O/c1-22-10-2-3-13(11-22)12-23(16-8-9-16)17(24)14-4-6-15(7-5-14)18(19,20)21/h3-7,16H,2,8-12H2,1H3
• InChIKey: BEKOYADSHKJQPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]-4-(trifluoromethyl)benzamide
• 别名: N-cyclopropyl-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.34389052
• LogD (pH = 7.4): 2.117094
• Log P: 2.9303398
• 摩尔折射率: 89.0028 cm^3
• 极化性: 32.420757 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.01
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4