1,3-dimethyl-6-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 607939
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H23N3O3S/c1-13-5-4-6-15(11-13)26-14-7-9-22(10-8-14)18(24)16-12-17(23)21(3)19(25)20(16)2/h4-6,11-12,14H,7-10H2,1-3H3
• InChIKey: GEFLGBAMXPKOFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6040618
• LogD (pH = 7.4): 1.6040622
• Log P: 1.6040622
• 摩尔折射率: 104.1031 cm^3
• 极化性: 39.180656 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.25
• 极化表面积: 64.31 Å^2
• 可自由旋转的化学键: 3