1-(3-{4-[3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)phenoxy]piperidine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 340793
• 分子式: C29H34N4O4
• 平均质量: 502.60466
• 单一同位素质量: 502.25800559
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(Oc3cc(CN(C(c4occc4)C)C)ccc3)CC2)ccc1
• Canonical SMILES: CN(C(c1ccco1)C)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C29H34N4O4/c1-21(27-10-5-17-36-27)31(2)20-22-6-3-9-26(18-22)37-25-11-14-32(15-12-25)28(34)23-7-4-8-24(19-23)33-16-13-30-29(33)35/h3-10,17-19,21,25H,11-16,20H2,1-2H3,(H,30,35)
• InChIKey: DFKMIISUQRXMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)phenoxy]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{4-[3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)phenoxy]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-(3-{[4-(3-{[[1-(2-furyl)ethyl](methyl)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): 0.33560514
• LogD (pH = 7.4): 2.1071
• Log P: 2.886523
• 摩尔折射率: 142.4623 cm^3
• 极化性: 54.38417 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -5.68
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 8