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

• ChemBase编号: 788538
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H21N3O3S/c1-12-3-2-4-14(9-12)24-13-5-7-19(8-6-13)16(22)11-20-15(21)10-18-17(20)23/h2-4,9,13H,5-8,10-11H2,1H3,(H,18,23)
• InChIKey: NUXAQMWPJBKAAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.014961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63581336
• LogD (pH = 7.4): 0.6358031
• Log P: 0.6358135
• 摩尔折射率: 93.0625 cm^3
• 极化性: 35.7547 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: 1.58
• LOG S: -3.08
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4