5-(3,3-diphenylpiperidine-1-carbonyl)-4-methylpyrimidine

• ChemBase编号: 476042
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: C(=O)(N1CC(c2ccccc2)(c2ccccc2)CCC1)c1c(ncnc1)C
• Canonical SMILES: O=C(c1cncnc1C)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O/c1-18-21(15-24-17-25-18)22(27)26-14-8-13-23(16-26,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,15,17H,8,13-14,16H2,1H3
• InChIKey: FDFGMDOSVPVMPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,3-diphenylpiperidine-1-carbonyl)-4-methylpyrimidine
• IUPAC传统名: 5-(3,3-diphenylpiperidine-1-carbonyl)-4-methylpyrimidine
• 别名: 5-[(3,3-diphenylpiperidin-1-yl)carbonyl]-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3400235
• LogD (pH = 7.4): 3.3400455
• Log P: 3.3400457
• 摩尔折射率: 117.8817 cm^3
• 极化性: 40.8166 Å^3
• 极化表面积: 46.09 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: 2.92
• LOG S: -4.69
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3