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

• ChemBase编号: 821399
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: O=C(c1cncnc1C)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-15-18(13-20-14-21-15)19(23)22-11-9-17(10-12-22)8-7-16-5-3-2-4-6-16/h2-6,13-14,17H,7-12H2,1H3
• InChIKey: DGCOYFPZIBHXSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyrimidine
• 别名: 4-methyl-5-{[4-(2-phenylethyl)-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): 2.6394024
• LogD (pH = 7.4): 2.6394243
• Log P: 2.6394246
• 摩尔折射率: 92.1732 cm^3
• 极化性: 34.819973 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: 2.3
• LOG S: -3.42
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4