4-methyl-5-[2-(2-phenylethyl)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 525362
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(N1C(CCc2ccccc2)CCCC1)c1c(ncnc1)C
• Canonical SMILES: O=C(c1cncnc1C)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-15-18(13-20-14-21-15)19(23)22-12-6-5-9-17(22)11-10-16-7-3-2-4-8-16/h2-4,7-8,13-14,17H,5-6,9-12H2,1H3
• InChIKey: BJSRNRZXNGAGGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.8469338
• Log P: 2.8469343
• 摩尔折射率: 91.9664 cm^3
• 极化性: 34.896263 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.846912

Provided by Chembridge

• Log P: 2.4
• LOG S: -3.51
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0