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

• ChemBase ID: 710969
• Molecular Formular: C19H33N3OS
• Molecular Mass: 351.54982
• Monoisotopic Mass: 351.23443369
• SMILES: N1(CCC(CN(Cc2ccncc2)CCCSC)CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccncc1)CCCSC
• InChI: InChI=1S/C19H33N3OS/c1-23-14-13-21-11-6-19(7-12-21)17-22(10-3-15-24-2)16-18-4-8-20-9-5-18/h4-5,8-9,19H,3,6-7,10-17H2,1-2H3
• InChIKey: RVNIUXXYTIEDRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[3-(methylsulfanyl)propyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[3-(methylsulfanyl)propyl](pyridin-4-ylmethyl)amine
• Synonyms: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(methylthio)-N-(4-pyridinylmethyl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.508453
• LogD (pH = 7.4): -1.7766458
• Log P: 2.1456378
• Molar Refractivity: 105.5937 cm^3
• Polarizability: 41.299755 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.43
• LOG S: -0.91
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 9