3-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol

• ChemBase编号: 706066
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(CCc2ccc(cc2)OC)CCC(CN(Cc2cc(O)ccc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1cccc(c1)O)C
• InChI: InChI=1S/C23H32N2O2/c1-24(18-21-4-3-5-22(26)16-21)17-20-11-14-25(15-12-20)13-10-19-6-8-23(27-2)9-7-19/h3-9,16,20,26H,10-15,17-18H2,1-2H3
• InChIKey: UIVPFQGFXGYKAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol
• IUPAC传统名: 3-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol
• 别名: 3-{[({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.191689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4478545
• LogD (pH = 7.4): 0.5320135
• Log P: 3.0881805
• 摩尔折射率: 112.6815 cm^3
• 极化性: 43.735992 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 4.0
• LOG S: -3.06
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7