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

• ChemBase编号: 854527
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1C(CCc2ccccc2)CCCC1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-15-19(14-21-16(2)22-15)20(24)23-13-7-6-10-18(23)12-11-17-8-4-3-5-9-17/h3-5,8-9,14,18H,6-7,10-13H2,1-2H3
• InChIKey: YMYBIMYXLZBRMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-[2-(2-phenylethyl)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2,4-dimethyl-5-[2-(2-phenylethyl)piperidine-1-carbonyl]pyrimidine
• 别名: 2,4-dimethyl-5-{[2-(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): 3.2804472
• LogD (pH = 7.4): 3.2806966
• Log P: 3.2806997
• 摩尔折射率: 96.5908 cm^3
• 极化性: 36.66198 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: 2.68
• LOG S: -3.85
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4