3-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}-2H-chromen-2-one

• ChemBase编号: 384480
• 分子式: C27H25N3O3
• 平均质量: 439.5057
• 单一同位素质量: 439.18959168
• SMILES: c1(C(=O)N2CC(c3c(c4cc(ccc4)C)cnc(n3)C)CCC2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1cc2ccccc2oc1=O)c1cccc(c1)C
• InChI: InChI=1S/C27H25N3O3/c1-17-7-5-9-19(13-17)23-15-28-18(2)29-25(23)21-10-6-12-30(16-21)26(31)22-14-20-8-3-4-11-24(20)33-27(22)32/h3-5,7-9,11,13-15,21H,6,10,12,16H2,1-2H3
• InChIKey: PUXIAPHZRSENCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}-2H-chromen-2-one
• IUPAC传统名: 3-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}chromen-2-one
• 别名: 3-({3-[2-methyl-5-(3-methylphenyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.166784
• LogD (pH = 7.4): 4.166908
• Log P: 4.166909
• 摩尔折射率: 126.9383 cm^3
• 极化性: 49.51858 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -6.27
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3