1-(3-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}phenyl)ethan-1-one

• ChemBase编号: 848037
• 分子式: C26H36N2O
• 平均质量: 392.57684
• 单一同位素质量: 392.28276378
• SMILES: N1(CCc2c(C)cccc2)CCC(CN(Cc2cc(C(=O)C)ccc2)CC)CC1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C26H36N2O/c1-4-27(20-24-9-7-11-26(18-24)22(3)29)19-23-12-15-28(16-13-23)17-14-25-10-6-5-8-21(25)2/h5-11,18,23H,4,12-17,19-20H2,1-3H3
• InChIKey: SQEAKGKDDIXOTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}phenyl)ethanone
• 别名: 1-(3-{[ethyl({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.06052
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5247269
• LogD (pH = 7.4): 1.4007522
• Log P: 4.8430605
• 摩尔折射率: 124.43 cm^3
• 极化性: 47.9986 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.0
• LOG S: -3.68
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8