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

• ChemBase编号: 480894
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(CCc2ccc(cc2)OC)CCC(CN(Cc2occc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1ccco1)C
• InChI: InChI=1S/C21H30N2O2/c1-22(17-21-4-3-15-25-21)16-19-10-13-23(14-11-19)12-9-18-5-7-20(24-2)8-6-18/h3-8,15,19H,9-14,16-17H2,1-2H3
• InChIKey: PCPSYXWINBLCQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: (furan-2-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: (2-furylmethyl)({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): -3.001035
• LogD (pH = 7.4): 0.037072223
• Log P: 3.3177593
• 摩尔折射率: 103.0915 cm^3
• 极化性: 39.977196 Å^3
• 极化表面积: 28.85 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: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.16
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7