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

• ChemBase编号: 510586
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(=O)NCC1)c1cc(N2CCC(N(Cc3sccc3)C)CC2)ccc1
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)N1CCNC1=O)Cc1cccs1
• InChI: InChI=1S/C20H26N4OS/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: FSDRYNLVSUCNFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.78255635
• LogD (pH = 7.4): 0.6032912
• Log P: 2.5658324
• 摩尔折射率: 107.0235 cm^3
• 极化性: 40.525913 Å^3
• 极化表面积: 38.82 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: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.9
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5