5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrimidine

• ChemBase编号: 679231
• 分子式: C17H21N3
• 平均质量: 267.36874
• 单一同位素质量: 267.17354769
• SMILES: N1(CC(c2ccccc2)(CCC1)C)Cc1cncnc1
• Canonical SMILES: CC1(CCCN(C1)Cc1cncnc1)c1ccccc1
• InChI: InChI=1S/C17H21N3/c1-17(16-6-3-2-4-7-16)8-5-9-20(13-17)12-15-10-18-14-19-11-15/h2-4,6-7,10-11,14H,5,8-9,12-13H2,1H3
• InChIKey: XGTDZQKTVOCKIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrimidine
• IUPAC传统名: 5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrimidine
• 别名: 5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15926416
• LogD (pH = 7.4): 1.5915266
• Log P: 2.718276
• 摩尔折射率: 82.3717 cm^3
• 极化性: 31.770695 Å^3
• 极化表面积: 29.02 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: 2.24
• LOG S: -2.33
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3