3-(3,4-dimethoxyphenyl)-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 408821
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: c1(c(c2cc(ccc2)C)cnc(n1)C)C1CN(C(=O)CCc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCCC(C2)c2nc(C)ncc2c2cccc(c2)C)ccc1OC
• InChI: InChI=1S/C28H33N3O3/c1-19-7-5-8-22(15-19)24-17-29-20(2)30-28(24)23-9-6-14-31(18-23)27(32)13-11-21-10-12-25(33-3)26(16-21)34-4/h5,7-8,10,12,15-17,23H,6,9,11,13-14,18H2,1-4H3
• InChIKey: OFDCXGVOXWWGNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: 4-{1-[3-(3,4-dimethoxyphenyl)propanoyl]-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): 4.629476
• LogD (pH = 7.4): 4.6296005
• Log P: 4.629602
• 摩尔折射率: 134.2084 cm^3
• 极化性: 52.875305 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -6.25
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5