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

• ChemBase编号: 467131
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)NCC1)c1cc(N2CCC(N(Cc3occc3)C)CC2)ccc1
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)N1CCNC1=O)Cc1ccco1
• InChI: InChI=1S/C20H26N4O2/c1-22(15-19-6-3-13-26-19)16-7-10-23(11-8-16)17-4-2-5-18(14-17)24-12-9-21-20(24)25/h2-6,13-14,16H,7-12,15H2,1H3,(H,21,25)
• InChIKey: JGOXBXIPDZGISU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3980184
• LogD (pH = 7.4): 0.2658114
• Log P: 1.7131976
• 摩尔折射率: 102.5245 cm^3
• 极化性: 38.739273 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.38
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 5