1-methyl-4-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}imidazolidin-2-one

• ChemBase编号: 399836
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C17H23N3O2S/c1-12-4-3-5-14(10-12)23-13-6-8-20(9-7-13)16(21)15-11-19(2)17(22)18-15/h3-5,10,13,15H,6-9,11H2,1-2H3,(H,18,22)
• InChIKey: DLGNSFPXVHVETL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}imidazolidin-2-one
• IUPAC传统名: 1-methyl-4-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}imidazolidin-2-one
• 别名: 1-methyl-4-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.406901
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2099836
• LogD (pH = 7.4): 1.2099832
• Log P: 1.2099836
• 摩尔折射率: 92.7287 cm^3
• 极化性: 35.65564 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.65
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3