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

• ChemBase编号: 736278
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H19N3O3S/c1-11-4-2-3-5-14(11)24-12-6-8-20(9-7-12)16(22)13-10-15(21)19-17(23)18-13/h2-5,10,12H,6-9H2,1H3,(H2,18,19,21,23)
• InChIKey: QEOAKUNGWOMKTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1565012
• LogD (pH = 7.4): 1.1404704
• Log P: 1.1567101
• 摩尔折射率: 94.3097 cm^3
• 极化性: 35.508945 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.62
• LOG S: -3.1
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 3