[(1-cyclohexylpiperidin-3-yl)methyl][3-(methylsulfanyl)propyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 434903
• Molecular Formular: C22H37N3S
• Molecular Mass: 375.61428
• Monoisotopic Mass: 375.2708192
• SMILES: N1(CC(CN(Cc2cnccc2)CCCSC)CCC1)C1CCCCC1
• Canonical SMILES: CSCCCN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C22H37N3S/c1-26-15-7-13-24(17-20-8-5-12-23-16-20)18-21-9-6-14-25(19-21)22-10-3-2-4-11-22/h5,8,12,16,21-22H,2-4,6-7,9-11,13-15,17-19H2,1H3
• InChIKey: QQAGCPXOVBQFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclohexylpiperidin-3-yl)methyl][3-(methylsulfanyl)propyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclohexylpiperidin-3-yl)methyl][3-(methylsulfanyl)propyl](pyridin-3-ylmethyl)amine
• Synonyms: N-[(1-cyclohexyl-3-piperidinyl)methyl]-3-(methylthio)-N-(3-pyridinylmethyl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6874791
• LogD (pH = 7.4): 0.4582878
• Log P: 4.0334406
• Molar Refractivity: 115.4656 cm^3
• Polarizability: 45.434284 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.16
• LOG S: -2.81
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 8