1-[(1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 669581
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: N1(C(=O)CCC1)CC1CCN(Cc2c(cc(c(c2)OC)SC)OC)CC1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCC(CC1)CN1CCCC1=O)OC
• InChI: InChI=1S/C20H30N2O3S/c1-24-17-12-19(26-3)18(25-2)11-16(17)14-21-9-6-15(7-10-21)13-22-8-4-5-20(22)23/h11-12,15H,4-10,13-14H2,1-3H3
• InChIKey: XEWGNILOZRJAHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-({1-[2,5-dimethoxy-4-(methylthio)benzyl]-4-piperidinyl}methyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.086699635
• LogD (pH = 7.4): 1.7594237
• Log P: 2.1688213
• 摩尔折射率: 107.7216 cm^3
• 极化性: 41.783997 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.92
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7