2-methyl-5-(3-methylphenyl)-4-[1-(oxolane-3-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 389384
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)C2COCC2)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)C1COCC1)C
• InChI: InChI=1S/C22H27N3O2/c1-15-5-3-6-17(11-15)20-12-23-16(2)24-21(20)18-7-4-9-25(13-18)22(26)19-8-10-27-14-19/h3,5-6,11-12,18-19H,4,7-10,13-14H2,1-2H3
• InChIKey: NJTRSFQQRHWSGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-methylphenyl)-4-[1-(oxolane-3-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 2-methyl-5-(3-methylphenyl)-4-[1-(oxolane-3-carbonyl)piperidin-3-yl]pyrimidine
• 别名: 2-methyl-5-(3-methylphenyl)-4-[1-(tetrahydro-3-furanylcarbonyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8252401
• LogD (pH = 7.4): 2.8253646
• Log P: 2.8253663
• 摩尔折射率: 105.9548 cm^3
• 极化性: 41.883167 Å^3
• 极化表面积: 55.32 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: 2.1
• LOG S: -3.91
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3