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

• ChemBase编号: 783459
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: C1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)NC(=O)NC1
• Canonical SMILES: O=C1NCC(N1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C16H21N3O2S/c1-11-4-2-3-5-14(11)22-12-6-8-19(9-7-12)15(20)13-10-17-16(21)18-13/h2-5,12-13H,6-10H2,1H3,(H2,17,18,21)
• InChIKey: MVTCSAGIMCPXKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.160313
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9863075
• LogD (pH = 7.4): 0.98630685
• Log P: 0.9863075
• 摩尔折射率: 87.832 cm^3
• 极化性: 33.817924 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.54
• LOG S: -2.85
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3