2-(methylsulfanyl)-5-{[3-(4-phenoxybenzoyl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 772132
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: c1(ncc(CN2CC(C(=O)c3ccc(Oc4ccccc4)cc3)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C24H25N3O2S/c1-30-24-25-14-18(15-26-24)16-27-13-5-6-20(17-27)23(28)19-9-11-22(12-10-19)29-21-7-3-2-4-8-21/h2-4,7-12,14-15,20H,5-6,13,16-17H2,1H3
• InChIKey: VDRMHOUJZMEBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-{[3-(4-phenoxybenzoyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-{[3-(4-phenoxybenzoyl)piperidin-1-yl]methyl}pyrimidine
• 别名: (1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)(4-phenoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.60254
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4277394
• LogD (pH = 7.4): 4.676627
• Log P: 4.7816796
• 摩尔折射率: 122.2557 cm^3
• 极化性: 47.12198 Å^3
• 极化表面积: 55.32 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: 4.98
• LOG S: -4.55
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6