5-[3-(2-methylphenyl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 618668
• 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(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C22H22N4O/c1-16-6-2-3-9-20(16)18-8-5-11-26(15-18)22(27)19-13-24-21(25-14-19)17-7-4-10-23-12-17/h2-4,6-7,9-10,12-14,18H,5,8,11,15H2,1H3
• InChIKey: LOGYAHFTRRBLGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylphenyl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[3-(2-methylphenyl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• 别名: 5-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2379942
• LogD (pH = 7.4): 3.2462034
• Log P: 3.2463093
• 摩尔折射率: 116.5981 cm^3
• 极化性: 40.604618 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: 2.48
• LOG S: -3.93
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3