methyl({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})[1-(pyridin-2-yl)ethyl]amine

• ChemBase ID: 585730
• Molecular Formular: C19H27N3S
• Molecular Mass: 329.50278
• Monoisotopic Mass: 329.19256888
• SMILES: c1(cc(sc1)CN(C(c1ncccc1)C)C)CN1CCCCC1
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C19H27N3S/c1-16(19-8-4-5-9-20-19)21(2)14-18-12-17(15-23-18)13-22-10-6-3-7-11-22/h4-5,8-9,12,15-16H,3,6-7,10-11,13-14H2,1-2H3
• InChIKey: SKMJBBNAOACBJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})[1-(pyridin-2-yl)ethyl]amine
• IUPAC Traditional name: methyl({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})[1-(pyridin-2-yl)ethyl]amine
• Synonyms: N-methyl-N-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}-1-pyridin-2-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.605914
• LogD (pH = 7.4): 2.3625765
• Log P: 3.7763238
• Molar Refractivity: 98.6027 cm^3
• Polarizability: 38.422516 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.92
• LOG S: -1.79
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6