1-{3-[4-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)piperidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 548304
• 分子式: C28H32N4O3S
• 平均质量: 504.64368
• 单一同位素质量: 504.2195119
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(Oc3cc(CN(Cc4cscc4)C)ccc3)CC2)ccc1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C28H32N4O3S/c1-30(19-22-10-15-36-20-22)18-21-4-2-7-26(16-21)35-25-8-12-31(13-9-25)27(33)23-5-3-6-24(17-23)32-14-11-29-28(32)34/h2-7,10,15-17,20,25H,8-9,11-14,18-19H2,1H3,(H,29,34)
• InChIKey: KYBOQGSCJOYPOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6147448
• LogD (pH = 7.4): 2.3875086
• Log P: 3.1901433
• 摩尔折射率: 142.7584 cm^3
• 极化性: 54.328182 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -6.06
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8