[(1-cyclohexylpiperidin-3-yl)methyl][(2-fluorophenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 751836
• 分子式: C25H34FN3
• 平均质量: 395.5559632
• 单一同位素质量: 395.27367632
• SMILES: N1(CC(CN(Cc2c(F)cccc2)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: Fc1ccccc1CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H34FN3/c26-25-13-5-4-10-23(25)20-28(17-21-8-6-14-27-16-21)18-22-9-7-15-29(19-22)24-11-2-1-3-12-24/h4-6,8,10,13-14,16,22,24H,1-3,7,9,11-12,15,17-20H2
• InChIKey: ZFJJZZJUVRJRFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][(2-fluorophenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(2-fluorophenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-(2-fluorobenzyl)-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51045483
• LogD (pH = 7.4): 1.8335394
• Log P: 4.8923793
• 摩尔折射率: 118.4573 cm^3
• 极化性: 46.062267 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: 4.84
• LOG S: -3.49
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7