5-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 560462
• 分子式: C23H25N3O2S
• 平均质量: 407.5285
• 单一同位素质量: 407.16674806
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)SC)CCC1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C23H25N3O2S/c1-28-21-8-7-17-10-19(6-5-18(17)11-21)22(27)20-4-3-9-26(15-20)14-16-12-24-23(29-2)25-13-16/h5-8,10-13,20H,3-4,9,14-15H2,1-2H3
• InChIKey: SPJAEUVZGHDGEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: (6-methoxy-2-naphthyl)(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.421091
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6374495
• LogD (pH = 7.4): 3.9773657
• Log P: 4.113198
• 摩尔折射率: 118.9283 cm^3
• 极化性: 46.83203 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.08
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4