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

• ChemBase编号: 547646
• 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(Cc5sccc5)C)ccc4)CC3)cc2)CCN1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C29H34N4O3S/c1-31(21-27-6-3-17-37-27)20-23-4-2-5-26(18-23)36-25-11-14-32(15-12-25)28(34)19-22-7-9-24(10-8-22)33-16-13-30-29(33)35/h2-10,17-18,25H,11-16,19-21H2,1H3,(H,30,35)
• InChIKey: UYPFWEIWGCUNMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[4-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{2-[4-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{2-[4-(3-{[methyl(2-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): 0.5385453
• LogD (pH = 7.4): 2.3066058
• Log P: 3.3027482
• 摩尔折射率: 146.5939 cm^3
• 极化性: 56.385574 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: -5.84
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9