2-(4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenoxy)pyrimidine

• ChemBase编号: 838430
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(C(=O)C2CN(Cc3ccc(Oc4ncccn4)cc3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C26H29N3O3/c1-18-14-22(15-19(2)25(18)31-3)24(30)21-6-4-13-29(17-21)16-20-7-9-23(10-8-20)32-26-27-11-5-12-28-26/h5,7-12,14-15,21H,4,6,13,16-17H2,1-3H3
• InChIKey: NFTYPUCRQOSTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenoxy)pyrimidine
• IUPAC传统名: 2-(4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenoxy)pyrimidine
• 别名: (4-methoxy-3,5-dimethylphenyl){1-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.731825
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5776472
• LogD (pH = 7.4): 4.3390965
• Log P: 5.022634
• 摩尔折射率: 126.0424 cm^3
• 极化性: 48.254448 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.0
• LOG S: -4.21
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6