[(4-ethynylphenyl)methyl]({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 714493
• 分子式: C24H29FN2
• 平均质量: 364.4988632
• 单一同位素质量: 364.23147716
• SMILES: C(#C)c1ccc(CN(CC2CN(CCc3c(F)cccc3)CCC2)C)cc1
• Canonical SMILES: C#Cc1ccc(cc1)CN(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C24H29FN2/c1-3-20-10-12-21(13-11-20)17-26(2)18-22-7-6-15-27(19-22)16-14-23-8-4-5-9-24(23)25/h1,4-5,8-13,22H,6-7,14-19H2,2H3
• InChIKey: RBZITKHPGGMOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethynylphenyl)methyl]({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(4-ethynylphenyl)methyl]({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: (4-ethynylbenzyl)({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6110631
• LogD (pH = 7.4): 2.0778143
• Log P: 4.7502775
• 摩尔折射率: 109.5273 cm^3
• 极化性: 42.840096 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: -4.22
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 8