5-(3-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione

• ChemBase编号: 380829
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccc(cc1)C)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C18H23N3O3S/c1-12-2-4-13(5-3-12)25-14-8-10-21(11-9-14)16(22)7-6-15-17(23)20-18(24)19-15/h2-5,14-15H,6-11H2,1H3,(H2,19,20,23,24)
• InChIKey: BNOYTIIYNNVIKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione
• 别名: 5-(3-{4-[(4-methylphenyl)thio]-1-piperidinyl}-3-oxopropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.637665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1497363
• LogD (pH = 7.4): 1.147291
• Log P: 1.1497676
• 摩尔折射率: 97.3655 cm^3
• 极化性: 37.588715 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.59
• LOG S: -3.19
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5