({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 421468
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: n1c(CN(CC2CN(CCc3ccc(cc3)OC)CCC2)C)cccc1C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cccc(n1)C)C
• InChI: InChI=1S/C23H33N3O/c1-19-6-4-8-22(24-19)18-25(2)16-21-7-5-14-26(17-21)15-13-20-9-11-23(27-3)12-10-20/h4,6,8-12,21H,5,7,13-18H2,1-3H3
• InChIKey: XHDUPSYTERWVQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: ({1-[2-(4-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): -1.294742
• LogD (pH = 7.4): 0.95009464
• Log P: 3.2942388
• 摩尔折射率: 112.5142 cm^3
• 极化性: 44.00689 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: -3.27
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7