{[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[3-(methylsulfanyl)phenyl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 542086
• 分子式: C23H33N3OS
• 平均质量: 399.59262
• 单一同位素质量: 399.23443369
• SMILES: N(Cc1cc(SC)ccc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc(c1)SC)Cc1ccncc1
• InChI: InChI=1S/C23H33N3OS/c1-27-15-14-25-12-8-21(9-13-25)18-26(17-20-6-10-24-11-7-20)19-22-4-3-5-23(16-22)28-2/h3-7,10-11,16,21H,8-9,12-15,17-19H2,1-2H3
• InChIKey: KOAJFYJPNSQBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[3-(methylsulfanyl)phenyl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[3-(methylsulfanyl)phenyl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[3-(methylthio)benzyl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.974132
• LogD (pH = 7.4): 0.14432439
• Log P: 3.4900918
• 摩尔折射率: 121.1279 cm^3
• 极化性: 47.210037 Å^3
• 极化表面积: 28.6 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: 3.53
• LOG S: -1.89
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8