1-(4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one

• ChemBase编号: 499995
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c1(C(=O)C2CN(Cc3ccc(N4C(=O)NCC4)cc3)CCC2)c(ccs1)C
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C21H25N3O2S/c1-15-8-12-27-20(15)19(25)17-3-2-10-23(14-17)13-16-4-6-18(7-5-16)24-11-9-22-21(24)26/h4-8,12,17H,2-3,9-11,13-14H2,1H3,(H,22,26)
• InChIKey: IUXYBJIIJUGMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• 别名: 1-[4-({3-[(3-methyl-2-thienyl)carbonyl]-1-piperidinyl}methyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.28087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9122836
• LogD (pH = 7.4): 2.631908
• Log P: 3.1445844
• 摩尔折射率: 108.1601 cm^3
• 极化性: 41.214344 Å^3
• 极化表面积: 52.65 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: 2.95
• LOG S: -4.49
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5