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

• ChemBase编号: 322947
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: c1(ncc(CN(CC2CN(CCc3c(OC)cccc3)CCC2)C)cn1)SC
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(Cc1cnc(nc1)SC)C
• InChI: InChI=1S/C22H32N4OS/c1-25(16-19-13-23-22(28-3)24-14-19)15-18-7-6-11-26(17-18)12-10-20-8-4-5-9-21(20)27-2/h4-5,8-9,13-14,18H,6-7,10-12,15-17H2,1-3H3
• InChIKey: DOYQGCCOHKESRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: ({1-[2-(2-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): -1.1716919
• LogD (pH = 7.4): 1.4454818
• Log P: 3.682562
• 摩尔折射率: 119.971 cm^3
• 极化性: 46.242115 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: -3.16
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7