[(1-cyclopentylpiperidin-3-yl)methyl][3-(methylsulfanyl)propyl][2-(piperidin-1-yl)ethyl]amine

• ChemBase ID: 638132
• Molecular Formular: C22H43N3S
• Molecular Mass: 381.66192
• Monoisotopic Mass: 381.31776939
• SMILES: N1(CC(CN(CCN2CCCCC2)CCCSC)CCC1)C1CCCC1
• Canonical SMILES: CSCCCN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C22H43N3S/c1-26-18-8-14-24(17-16-23-12-5-2-6-13-23)19-21-9-7-15-25(20-21)22-10-3-4-11-22/h21-22H,2-20H2,1H3
• InChIKey: QBWSSKBVFWPISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclopentylpiperidin-3-yl)methyl][3-(methylsulfanyl)propyl][2-(piperidin-1-yl)ethyl]amine
• IUPAC Traditional name: [(1-cyclopentylpiperidin-3-yl)methyl][3-(methylsulfanyl)propyl][2-(piperidin-1-yl)ethyl]amine
• Synonyms: N-[(1-cyclopentyl-3-piperidinyl)methyl]-3-(methylthio)-N-[2-(1-piperidinyl)ethyl]-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.868181
• LogD (pH = 7.4): -0.813275
• Log P: 3.951082
• Molar Refractivity: 118.57 cm^3
• Polarizability: 46.74909 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.95
• LOG S: -2.66
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 9