N-methyl-1-[3-(methylsulfanyl)propyl]-N-(2-phenylethyl)piperidin-3-amine

• ChemBase ID: 847372
• Molecular Formular: C18H30N2S
• Molecular Mass: 306.5092
• Monoisotopic Mass: 306.21296997
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)CCCSC
• Canonical SMILES: CSCCCN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C18H30N2S/c1-19(14-11-17-8-4-3-5-9-17)18-10-6-12-20(16-18)13-7-15-21-2/h3-5,8-9,18H,6-7,10-16H2,1-2H3
• InChIKey: RBHBUWYGFMORST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-[3-(methylsulfanyl)propyl]-N-(2-phenylethyl)piperidin-3-amine
• IUPAC Traditional name: N-methyl-1-[3-(methylsulfanyl)propyl]-N-(2-phenylethyl)piperidin-3-amine
• Synonyms: N-methyl-1-[3-(methylthio)propyl]-N-(2-phenylethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.34914166
• LogD (pH = 7.4): 1.1690974
• Log P: 3.6957493
• Molar Refractivity: 96.4233 cm^3
• Polarizability: 37.79851 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.35
• LOG S: -2.69
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7