4-(4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 486966
• 分子式: C28H38N2O2
• 平均质量: 434.61352
• 单一同位素质量: 434.29332847
• SMILES: C(#Cc1ccc(CN(CC2CCN(CCc3ccc(cc3)OC)CC2)C)cc1)C(O)(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C28H38N2O2/c1-28(2,31)17-13-23-5-7-25(8-6-23)21-29(3)22-26-15-19-30(20-16-26)18-14-24-9-11-27(32-4)12-10-24/h5-12,26,31H,14-16,18-22H2,1-4H3
• InChIKey: VMRDCRQYCVKZRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.8184938
• Log P: 4.6611586
• 摩尔折射率: 132.2054 cm^3
• 极化性: 51.864895 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 13.716034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8961875

Provided by Chembridge

• Log P: 4.19
• LOG S: -5.28
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 1