({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 831663
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: n1c(CN(CC2CN(CCc3c(OC)cccc3)CCC2)C)cccc1C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(Cc1cccc(n1)C)C
• InChI: InChI=1S/C23H33N3O/c1-19-8-6-11-22(24-19)18-25(2)16-20-9-7-14-26(17-20)15-13-21-10-4-5-12-23(21)27-3/h4-6,8,10-12,20H,7,9,13-18H2,1-3H3
• InChIKey: GBICBKSTNMWILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: ({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methyl[(6-methyl-2-pyridinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2687591
• LogD (pH = 7.4): 1.1461635
• Log P: 3.2942388
• 摩尔折射率: 112.5142 cm^3
• 极化性: 44.008457 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: 3.67
• LOG S: -3.36
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7