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

• ChemBase编号: 748322
• 分子式: C26H33N3O
• 平均质量: 403.55972
• 单一同位素质量: 403.26236269
• SMILES: n1c2c(ccc1CN(CC1CCN(CCc3ccc(cc3)OC)CC1)C)cccc2
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C26H33N3O/c1-28(20-24-10-9-23-5-3-4-6-26(23)27-24)19-22-14-17-29(18-15-22)16-13-21-7-11-25(30-2)12-8-21/h3-12,22H,13-20H2,1-2H3
• InChIKey: WSDKHYSWDWJHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)(quinolin-2-ylmethyl)amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)(quinolin-2-ylmethyl)amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl(2-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5149668
• LogD (pH = 7.4): 1.6280974
• Log P: 4.4966393
• 摩尔折射率: 124.0997 cm^3
• 极化性: 49.83108 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: 4.56
• LOG S: -3.67
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7