[(6-methoxy-2H-chromen-3-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 391467
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: C1(=Cc2c(OC1)ccc(c2)OC)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(CC1=Cc2c(OC1)ccc(c2)OC)C
• InChI: InChI=1S/C27H36N2O3/c1-28(19-23-16-24-17-26(31-3)8-9-27(24)32-20-23)18-22-11-14-29(15-12-22)13-10-21-4-6-25(30-2)7-5-21/h4-9,16-17,22H,10-15,18-20H2,1-3H3
• InChIKey: CBMOLPHEPFUBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-2H-chromen-3-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(6-methoxy-2H-chromen-3-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: 1-(6-methoxy-2H-chromen-3-yl)-N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3487923
• LogD (pH = 7.4): 0.64043665
• Log P: 4.0332527
• 摩尔折射率: 131.741 cm^3
• 极化性: 50.946423 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -3.37
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7