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

• ChemBase编号: 333076
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: n1c(CN(CC2CCN(CCc3ccc(cc3)OC)CC2)C)cccc1C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1cccc(n1)C)C
• InChI: InChI=1S/C23H33N3O/c1-19-5-4-6-22(24-19)18-25(2)17-21-12-15-26(16-13-21)14-11-20-7-9-23(27-3)10-8-20/h4-10,21H,11-18H2,1-3H3
• InChIKey: VHEKOOQCNJWXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-4-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): -2.5409591
• LogD (pH = 7.4): 0.6056303
• Log P: 3.2526822
• 摩尔折射率: 112.613 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: -3.26
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7