[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)[(2,3,6-trifluorophenyl)methyl]amine

• ChemBase编号: 387097
• 分子式: C24H30F3N3
• 平均质量: 417.5103096
• 单一同位素质量: 417.23918264
• SMILES: c1(c(c(ccc1F)F)F)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(c(c1CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)F)F
• InChI: InChI=1S/C24H30F3N3/c25-22-7-8-23(26)24(27)21(22)17-29(16-19-4-3-11-28-14-19)15-18-9-12-30(13-10-18)20-5-1-2-6-20/h3-4,7-8,11,14,18,20H,1-2,5-6,9-10,12-13,15-17H2
• InChIKey: XZLJYOLBZRNFRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)[(2,3,6-trifluorophenyl)methyl]amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)[(2,3,6-trifluorophenyl)methyl]amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(3-pyridinylmethyl)-N-(2,3,6-trifluorobenzyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17649545
• LogD (pH = 7.4): 1.9099886
• Log P: 4.691658
• 摩尔折射率: 114.3879 cm^3
• 极化性: 43.52803 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.5
• LOG S: -3.78
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7