N-ethyl-1-{[3-(methylsulfanyl)phenyl]methyl}-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 359455
• 分子式: C21H29N3S
• 平均质量: 355.54006
• 单一同位素质量: 355.20821894
• SMILES: N1(CC(N(Cc2ccncc2)CC)CCC1)Cc1cc(SC)ccc1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1cccc(c1)SC)Cc1ccncc1
• InChI: InChI=1S/C21H29N3S/c1-3-24(16-18-9-11-22-12-10-18)20-7-5-13-23(17-20)15-19-6-4-8-21(14-19)25-2/h4,6,8-12,14,20H,3,5,7,13,15-17H2,1-2H3
• InChIKey: USUWELWONNMFGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39330384
• LogD (pH = 7.4): 2.0060358
• Log P: 3.8906775
• 摩尔折射率: 109.7942 cm^3
• 极化性: 42.85955 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 4.32
• LOG S: -2.27
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5