N-methyl-4-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazine-1-carbonyl)pyridin-2-amine

• ChemBase编号: 457073
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: C(=O)(N1CCN(Cc2cc(C(F)(F)F)ccc2)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O/c1-23-17-12-15(5-6-24-17)18(27)26-9-7-25(8-10-26)13-14-3-2-4-16(11-14)19(20,21)22/h2-6,11-12H,7-10,13H2,1H3,(H,23,24)
• InChIKey: SWUVEZCTONVYRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazine-1-carbonyl)pyridin-2-amine
• IUPAC传统名: N-methyl-4-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazine-1-carbonyl)pyridin-2-amine
• 别名: N-methyl-4-({4-[3-(trifluoromethyl)benzyl]piperazin-1-yl}carbonyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0440636
• LogD (pH = 7.4): 2.559152
• Log P: 2.5702426
• 摩尔折射率: 99.9166 cm^3
• 极化性: 35.88695 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.57
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5