{[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[4-(methylsulfanyl)phenyl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 840314
• 分子式: C22H36N2O2S
• 平均质量: 392.59844
• 单一同位素质量: 392.2497494
• SMILES: N(Cc1ccc(SC)cc1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(cc1)SC)CC1CCCO1
• InChI: InChI=1S/C22H36N2O2S/c1-25-15-13-23-11-9-20(10-12-23)17-24(18-21-4-3-14-26-21)16-19-5-7-22(27-2)8-6-19/h5-8,20-21H,3-4,9-18H2,1-2H3
• InChIKey: PZISGRYADNKUAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[4-(methylsulfanyl)phenyl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[4-(methylsulfanyl)phenyl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[4-(methylthio)benzyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.214154
• LogD (pH = 7.4): -0.36315566
• Log P: 3.40188
• 摩尔折射率: 116.9269 cm^3
• 极化性: 45.825752 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -1.82
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8