N-[3-(dimethylamino)propyl]-N-methyl-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 404613
• 分子式: C19H33N3S
• 平均质量: 335.55042
• 单一同位素质量: 335.23951907
• SMILES: N1(CC(N(CCCN(C)C)C)CCC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)N(CCCN(C)C)C
• InChI: InChI=1S/C19H33N3S/c1-20(2)12-6-13-21(3)18-7-5-14-22(16-18)15-17-8-10-19(23-4)11-9-17/h8-11,18H,5-7,12-16H2,1-4H3
• InChIKey: XJQOETQNECQBSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N-methyl-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N-methyl-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-{1-[4-(methylthio)benzyl]-3-piperidinyl}-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1916344
• LogD (pH = 7.4): -0.48719355
• Log P: 3.105673
• 摩尔折射率: 105.4744 cm^3
• 极化性: 41.221817 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -0.82
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6