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

• ChemBase编号: 429903
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H23N3OS/c1-3-18-20-12-15(13-21-18)19(23)22-10-8-16(9-11-22)24-17-7-5-4-6-14(17)2/h4-7,12-13,16H,3,8-11H2,1-2H3
• InChIKey: DIZOCRNUUPIMFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-ethyl-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): 3.208484
• LogD (pH = 7.4): 3.208496
• Log P: 3.208496
• 摩尔折射率: 100.2649 cm^3
• 极化性: 37.862877 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.79
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4