[(5-cyclopentylthiophen-2-yl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine

• ChemBase ID: 829489
• Molecular Formular: C24H41N3S
• Molecular Mass: 403.66744
• Monoisotopic Mass: 403.30211933
• SMILES: s1c(ccc1CN(CC1CCN(C2CCN(CC2)C)CC1)CC)C1CCCC1
• Canonical SMILES: CCN(Cc1ccc(s1)C1CCCC1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H41N3S/c1-3-26(19-23-8-9-24(28-23)21-6-4-5-7-21)18-20-10-16-27(17-11-20)22-12-14-25(2)15-13-22/h8-9,20-22H,3-7,10-19H2,1-2H3
• InChIKey: IQZVUJVERHLCQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-cyclopentylthiophen-2-yl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC Traditional name: [(5-cyclopentylthiophen-2-yl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• Synonyms: N-[(5-cyclopentyl-2-thienyl)methyl]-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.989238
• LogD (pH = 7.4): -0.67120254
• Log P: 4.501405
• Molar Refractivity: 123.4111 cm^3
• Polarizability: 48.14799 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.52
• LOG S: -3.26
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 6