[(4-ethynylphenyl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 754959
• 分子式: C24H29FN2
• 平均质量: 364.4988632
• 单一同位素质量: 364.23147716
• SMILES: C(#C)c1ccc(CN(CC2CCN(CCc3ccc(F)cc3)CC2)C)cc1
• Canonical SMILES: C#Cc1ccc(cc1)CN(CC1CCN(CC1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C24H29FN2/c1-3-20-4-6-22(7-5-20)18-26(2)19-23-13-16-27(17-14-23)15-12-21-8-10-24(25)11-9-21/h1,4-11,23H,12-19H2,2H3
• InChIKey: FUJFYRFGPZLTOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethynylphenyl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(4-ethynylphenyl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: (4-ethynylbenzyl)({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.7916763
• LogD (pH = 7.4): 0.96700287
• Log P: 4.708721
• 摩尔折射率: 109.6261 cm^3
• 极化性: 42.838287 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 4.99
• LOG S: -4.37
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 8