2-(4-methoxyphenyl)-5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 595396
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)c2ccc(cc2)OC)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C27H31N3O3/c1-19(2)33-25-8-4-6-22(14-25)26(31)23-7-5-13-30(18-23)17-20-15-28-27(29-16-20)21-9-11-24(32-3)12-10-21/h4,6,8-12,14-16,19,23H,5,7,13,17-18H2,1-3H3
• InChIKey: VZMFWNNLNVCPFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 5-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-2-(4-methoxyphenyl)pyrimidine
• 别名: (3-isopropoxyphenyl)(1-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.347038
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.474302
• LogD (pH = 7.4): 4.141213
• Log P: 4.5335503
• 摩尔折射率: 140.8149 cm^3
• 极化性: 50.874428 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.88
• LOG S: -4.48
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6