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

• ChemBase编号: 568904
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: N1(CC(CN(Cc2cc(C(=O)C)ccc2)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C25H34N2O2/c1-20(28)24-8-4-6-22(16-24)17-26(2)18-23-7-5-14-27(19-23)15-13-21-9-11-25(29-3)12-10-21/h4,6,8-12,16,23H,5,7,13-15,17-19H2,1-3H3
• InChIKey: AVWVKWFYLAPAQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060528
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80692255
• LogD (pH = 7.4): 1.9539784
• Log P: 3.8567169
• 摩尔折射率: 121.0046 cm^3
• 极化性: 46.870598 Å^3
• 极化表面积: 32.78 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: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -2.97
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8