5-[4-(2-methylphenoxy)piperidine-1-carbonyl]-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 425887
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C(=O)(N1CCC(Oc2c(C)cccc2)CC1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccn1)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C22H22N4O2/c1-16-6-2-3-8-20(16)28-18-9-12-26(13-10-18)22(27)17-14-24-21(25-15-17)19-7-4-5-11-23-19/h2-8,11,14-15,18H,9-10,12-13H2,1H3
• InChIKey: JNCJFPAYPRKVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methylphenoxy)piperidine-1-carbonyl]-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-[4-(2-methylphenoxy)piperidine-1-carbonyl]-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}-2-(2-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.931963
• LogD (pH = 7.4): 2.9320002
• Log P: 2.9320006
• 摩尔折射率: 117.5017 cm^3
• 极化性: 41.280262 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.72
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4