N-(pyridin-3-ylmethyl)-N-[(2,3,4-trifluorophenyl)methyl]cyclopropanamine

• ChemBase编号: 479468
• 分子式: C16H15F3N2
• 平均质量: 292.2989096
• 单一同位素质量: 292.11873315
• SMILES: c1(c(c(c(cc1)F)F)F)CN(C1CC1)Cc1cnccc1
• Canonical SMILES: Fc1ccc(c(c1F)F)CN(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C16H15F3N2/c17-14-6-3-12(15(18)16(14)19)10-21(13-4-5-13)9-11-2-1-7-20-8-11/h1-3,6-8,13H,4-5,9-10H2
• InChIKey: RBVJKOOCEBQGMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-N-[(2,3,4-trifluorophenyl)methyl]cyclopropanamine
• IUPAC传统名: N-(pyridin-3-ylmethyl)-N-[(2,3,4-trifluorophenyl)methyl]cyclopropanamine
• 别名: N-(pyridin-3-ylmethyl)-N-(2,3,4-trifluorobenzyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.219188
• LogD (pH = 7.4): 3.2563853
• Log P: 3.3151135
• 摩尔折射率: 74.9168 cm^3
• 极化性: 28.057497 Å^3
• 极化表面积: 16.13 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: 2.73
• LOG S: -1.35
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5