[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl](quinolin-5-ylmethyl)amine

• ChemBase编号: 544262
• 分子式: C26H33N3O
• 平均质量: 403.55972
• 单一同位素质量: 403.26236269
• SMILES: c1(c2c(nccc2)ccc1)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cccc2c1cccn2)CC1CCN(CC1)C
• InChI: InChI=1S/C26H33N3O/c1-28-16-12-22(13-17-28)19-29(18-14-21-8-10-24(30-2)11-9-21)20-23-5-3-7-26-25(23)6-4-15-27-26/h3-11,15,22H,12-14,16-20H2,1-2H3
• InChIKey: QZPFHLJXAXRZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl](quinolin-5-ylmethyl)amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl](quinolin-5-ylmethyl)amine
• 别名: 2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]-N-(5-quinolinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.369899
• LogD (pH = 7.4): -0.52617735
• Log P: 4.4151673
• 摩尔折射率: 124.6219 cm^3
• 极化性: 49.83064 Å^3
• 极化表面积: 28.6 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: 4.39
• LOG S: -2.31
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7