4-methyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 734206
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C18H21N3OS/c1-13-5-3-4-6-17(13)23-15-7-9-21(10-8-15)18(22)16-11-19-12-20-14(16)2/h3-6,11-12,15H,7-10H2,1-2H3
• InChIKey: YOWXXPPSXZVIGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 4-methyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidine
• 别名: 4-methyl-5-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2230408
• LogD (pH = 7.4): 2.2230628
• Log P: 2.2230632
• 摩尔折射率: 95.6051 cm^3
• 极化性: 36.020393 Å^3
• 极化表面积: 46.09 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: 2.1
• LOG S: -3.38
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3