({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 355615
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: c1(ncc(CN(CC2CN(CCc3ccc(cc3)OC)CCC2)C)cn1)SC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cnc(nc1)SC)C
• InChI: InChI=1S/C22H32N4OS/c1-25(16-20-13-23-22(28-3)24-14-20)15-19-5-4-11-26(17-19)12-10-18-6-8-21(27-2)9-7-18/h6-9,13-14,19H,4-5,10-12,15-17H2,1-3H3
• InChIKey: JTSUBCGXYSTHOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methyl{[2-(methylthio)-5-pyrimidinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2049963
• LogD (pH = 7.4): 1.2610974
• Log P: 3.682562
• 摩尔折射率: 119.971 cm^3
• 极化性: 46.24057 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9
• 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: -2.98
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7