({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)(4,4,4-trifluorobutyl)amine

• ChemBase编号: 830182
• 分子式: C24H32F3N3
• 平均质量: 419.5261896
• 单一同位素质量: 419.2548327
• SMILES: C(F)(F)(F)CCCN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1cccnc1)CCCC(F)(F)F
• InChI: InChI=1S/C24H32F3N3/c1-20-6-2-3-8-23(20)19-29-14-9-21(10-15-29)17-30(13-5-11-24(25,26)27)18-22-7-4-12-28-16-22/h2-4,6-8,12,16,21H,5,9-11,13-15,17-19H2,1H3
• InChIKey: QNPZWRKCNWROPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)(4,4,4-trifluorobutyl)amine
• IUPAC传统名: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)(4,4,4-trifluorobutyl)amine
• 别名: 4,4,4-trifluoro-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-1-butanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8707734
• LogD (pH = 7.4): 0.527959
• Log P: 4.936332
• 摩尔折射率: 117.0236 cm^3
• 极化性: 44.28389 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.06
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7