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

• ChemBase编号: 515104
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: C(=O)(N1CCC(Oc2c(C)cccc2)CC1)c1cnc(nc1)c1sccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccs1)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C21H21N3O2S/c1-15-5-2-3-6-18(15)26-17-8-10-24(11-9-17)21(25)16-13-22-20(23-14-16)19-7-4-12-27-19/h2-7,12-14,17H,8-11H2,1H3
• InChIKey: RSAKZOHIAPQLCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4182851
• LogD (pH = 7.4): 3.4182854
• Log P: 3.4182854
• 摩尔折射率: 116.9205 cm^3
• 极化性: 40.840454 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.35
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4