2-methoxy-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 329323
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(c2cc(ccc2)C)cnc(n1)C)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C
• InChI: InChI=1S/C20H25N3O2/c1-14-6-4-7-16(10-14)18-11-21-15(2)22-20(18)17-8-5-9-23(12-17)19(24)13-25-3/h4,6-7,10-11,17H,5,8-9,12-13H2,1-3H3
• InChIKey: VYCQEDIHAWNZHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-[1-(methoxyacetyl)-3-piperidinyl]-2-methyl-5-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 19.831013
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.565718
• LogD (pH = 7.4): 2.5658424
• Log P: 2.5658438
• 摩尔折射率: 98.4125 cm^3
• 极化性: 38.92824 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: 1.99
• LOG S: -3.46
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3