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

• ChemBase编号: 452961
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H21N3O3S/c1-12-4-2-3-5-14(12)24-13-6-8-19(9-7-13)16(22)11-20-10-15(21)18-17(20)23/h2-5,13H,6-11H2,1H3,(H,18,21,23)
• InChIKey: IYEUYVQPKHRDQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63578075
• LogD (pH = 7.4): 0.6332209
• Log P: 0.6358135
• 摩尔折射率: 93.0625 cm^3
• 极化性: 35.754936 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.19
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4