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

• ChemBase编号: 400591
• 分子式: C23H32N2O
• 平均质量: 352.51298
• 单一同位素质量: 352.25146365
• SMILES: N1(CCc2ccc(cc2)OC)CCC(CN(Cc2ccccc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C23H32N2O/c1-24(18-21-6-4-3-5-7-21)19-22-13-16-25(17-14-22)15-12-20-8-10-23(26-2)11-9-20/h3-11,22H,12-19H2,1-2H3
• InChIKey: XLHGGCLCPHDQCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3253388
• LogD (pH = 7.4): 0.31038687
• Log P: 4.2575126
• 摩尔折射率: 110.7006 cm^3
• 极化性: 43.17212 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: 4.67
• LOG S: -2.87
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7