1-(4-{2-[4-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one

• ChemBase编号: 732424
• 分子式: C29H34N4O3S
• 平均质量: 518.67026
• 单一同位素质量: 518.23516197
• SMILES: C1(=O)N(c2ccc(CC(=O)N3CCC(Oc4cc(CN(Cc5cscc5)C)ccc4)CC3)cc2)CCN1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C29H34N4O3S/c1-31(20-24-11-16-37-21-24)19-23-3-2-4-27(17-23)36-26-9-13-32(14-10-26)28(34)18-22-5-7-25(8-6-22)33-15-12-30-29(33)35/h2-8,11,16-17,21,26H,9-10,12-15,18-20H2,1H3,(H,30,35)
• InChIKey: PAGJNPVCWWTWET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[4-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{2-[4-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{2-[4-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)-1-piperidinyl]-2-oxoethyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5949102
• LogD (pH = 7.4): 2.367674
• Log P: 3.1703086
• 摩尔折射率: 146.8098 cm^3
• 极化性: 56.38294 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.83
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9