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

• ChemBase编号: 393577
• 分子式: C25H33F2N3
• 平均质量: 413.5464264
• 单一同位素质量: 413.26425451
• SMILES: N1(CC(CN(Cc2c(c(F)ccc2)F)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: Fc1c(cccc1F)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H33F2N3/c26-24-12-4-9-22(25(24)27)19-29(16-20-7-5-13-28-15-20)17-21-8-6-14-30(18-21)23-10-2-1-3-11-23/h4-5,7,9,12-13,15,21,23H,1-3,6,8,10-11,14,16-19H2
• InChIKey: QFZDDLVRXWQXBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][(2,3-difluorophenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(2,3-difluorophenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-(2,3-difluorobenzyl)-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): 0.91885465
• LogD (pH = 7.4): 2.0050163
• Log P: 5.0350814
• 摩尔折射率: 118.6737 cm^3
• 极化性: 45.690292 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.83
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7