methyl({[3-(methylsulfanyl)phenyl]methyl})(piperidin-4-ylmethyl)amine

• ChemBase编号: 593186
• 分子式: C15H24N2S
• 平均质量: 264.42946
• 单一同位素质量: 264.16601978
• SMILES: N1CCC(CN(Cc2cc(SC)ccc2)C)CC1
• Canonical SMILES: CSc1cccc(c1)CN(CC1CCNCC1)C
• InChI: InChI=1S/C15H24N2S/c1-17(11-13-6-8-16-9-7-13)12-14-4-3-5-15(10-14)18-2/h3-5,10,13,16H,6-9,11-12H2,1-2H3
• InChIKey: WCNZTQXKPBHWHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(methylsulfanyl)phenyl]methyl})(piperidin-4-ylmethyl)amine
• IUPAC传统名: methyl({[3-(methylsulfanyl)phenyl]methyl})(piperidin-4-ylmethyl)amine
• 别名: N-methyl-1-[3-(methylthio)phenyl]-N-(piperidin-4-ylmethyl)methanamine

理论计算性质

JChem

• LogD (pH = 5.5): -3.9930727
• LogD (pH = 7.4): -2.3320682
• Log P: 2.6472187
• 摩尔折射率: 82.334 cm^3
• 极化性: 32.316402 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1

Provided by Chembridge

• Log P: 2.94
• LOG S: -2.63
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1