4-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine

• ChemBase编号: 396716
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C26H27N3O3/c1-17-5-3-6-19(13-17)22-15-27-18(2)28-25(22)21-7-4-10-29(16-21)26(30)20-8-9-23-24(14-20)32-12-11-31-23/h3,5-6,8-9,13-15,21H,4,7,10-12,16H2,1-2H3
• InChIKey: JRXPVUBGQAVOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• IUPAC传统名: 4-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• 别名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-piperidinyl]-2-methyl-5-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9592237
• LogD (pH = 7.4): 3.9593477
• Log P: 3.9593494
• 摩尔折射率: 123.587 cm^3
• 极化性: 48.23166 Å^3
• 极化表面积: 64.55 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: 3.65
• LOG S: -6.29
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3