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

• ChemBase编号: 438803
• 分子式: C25H32N2O
• 平均质量: 376.53438
• 单一同位素质量: 376.25146365
• SMILES: C(#C)c1ccc(CN(CC2CCN(CCc3ccc(cc3)OC)CC2)C)cc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1ccc(cc1)C#C)C
• InChI: InChI=1S/C25H32N2O/c1-4-21-5-7-23(8-6-21)19-26(2)20-24-14-17-27(18-15-24)16-13-22-9-11-25(28-3)12-10-22/h1,5-12,24H,13-20H2,2-3H3
• InChIKey: LYMPNKFMFOGLIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.152391
• LogD (pH = 7.4): 0.5528569
• Log P: 4.4083476
• 摩尔折射率: 115.8729 cm^3
• 极化性: 45.74662 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.94
• LOG S: -3.84
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8