5-(3-methyl-3-phenylpiperidine-1-carbonyl)-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 404430
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C22H22N4O/c1-22(19-8-3-2-4-9-19)10-6-12-26(16-22)21(27)18-14-24-20(25-15-18)17-7-5-11-23-13-17/h2-5,7-9,11,13-15H,6,10,12,16H2,1H3
• InChIKey: XYNDLHXEXKJKDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-3-phenylpiperidine-1-carbonyl)-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-(3-methyl-3-phenylpiperidine-1-carbonyl)-2-(pyridin-3-yl)pyrimidine
• 别名: 5-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1723406
• LogD (pH = 7.4): 3.1805496
• Log P: 3.1806555
• 摩尔折射率: 115.955 cm^3
• 极化性: 40.682762 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.12
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3